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Tiocarlide

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Data Packages
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Identification

Generic Name
Tiocarlide
DrugBank Accession Number
DB13608
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 400.58
Monoisotopic: 400.218449452
Chemical Formula
C23H32N2O2S
Synonyms
  • Tiocarlide
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

ATC Codes
J04AD02 — Tiocarlide
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylthioureas
Direct Parent
N-phenylthioureas
Alternative Parents
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Thioureas / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Aromatic homomonocyclic compound / Ether / Hydrocarbon derivative / N-phenylthiourea / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
43M23X81Y2
CAS number
910-86-1
InChI Key
BWBONKHPVHMQHE-UHFFFAOYSA-N
InChI
InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)
IUPAC Name
1,3-bis[4-(3-methylbutoxy)phenyl]thiourea
SMILES
CC(C)CCOC1=CC=C(NC(=S)NC2=CC=C(OCCC(C)C)C=C2)C=C1

References

General References
Not Available
ChemSpider
2272774
BindingDB
50351209
ChEBI
135637
ChEMBL
CHEMBL214920
ZINC
ZINC000004217571
Wikipedia
Thiocarlide

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000298 mg/mLALOGPS
logP5.7ALOGPS
logP6.92Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)12.62Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area42.52 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity123.81 m3·mol-1Chemaxon
Polarizability47.34 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-8e4ed51063cbe59aadfc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00l2-4009000000-986a9ce6266ad621e710
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uy0-1009300000-bd769028bf83a157488a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00l2-4219000000-52900ea93d6e541abf7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-9715100000-ccd0a1a113158bc4c356
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-4269000000-7a5555a9b0dfd8b64d6f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.9759924
predicted
DarkChem Lite v0.1.0
[M-H]-202.72803
predicted
DeepCCS 1.0 (2019)
[M+H]+223.1386924
predicted
DarkChem Lite v0.1.0
[M+H]+205.08604
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.0077924
predicted
DarkChem Lite v0.1.0
[M+Na]+212.15236
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54