NAV

4-isothioureidobutyronitrile

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

Identification

Generic Name
4-isothioureidobutyronitrile
DrugBank Accession Number
DB13010
Background

Thioureidobutyronitrile has been used in trials studying the treatment of Solid Tumors and Ovarian cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 143.21
Monoisotopic: 143.051718476
Chemical Formula
C5H9N3S
Synonyms
  • Kevetrin
  • Thioureidobutyronitrile
External IDs
  • NSC-525990
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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

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Isothioureas
Sub Class
Not Available
Direct Parent
Isothioureas
Alternative Parents
Sulfenyl compounds / Nitriles / Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carbonitrile / Carboximidamide / Hydrocarbon derivative / Imine / Isothiourea / Nitrile / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
C3059TG1KN
CAS number
500863-50-3
InChI Key
PRDJGNVQBVXXEO-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)
IUPAC Name
4-(carbamimidoylsulfanyl)butanenitrile
SMILES
NC(=N)SCCCC#N

References

General References
Not Available
PubChem Compound
437740
PubChem Substance
347829146
ChemSpider
387193
ZINC
ZINC000004642990

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOvarian Cancer1
1CompletedTreatmentSolid Tumors1

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 Solubility5.69 mg/mLALOGPS
logP-0.03ALOGPS
logP0.37Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)10.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area73.66 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity49.55 m3·mol-1Chemaxon
Polarizability14.95 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9100000000-8aef22d9fbadd6ddb192
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-9500000000-49fe0bd4d05fb919adda
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-2c394c62165eda23a842
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-83e8c8475e5977fb9737
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-9f3cfe53387e6c579c71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-bc65f609945f43cae122
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-24b4234ae5515a01d107
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]-133.07613
predicted
DeepCCS 1.0 (2019)
[M+H]+135.28835
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.76959
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:03 / Updated at January 14, 2023 19:02