[1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide

C7H12BrN3S — CID 24968903

IUPAC[1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCC1(CC#N)CC1
InChIInChI=1S/C7H11N3S.BrH/c8-4-3-7(1-2-7)5-11-6(9)10;/h1-3,5H2,(H3,9,10);1H
InChIKeyDEVSDTFSTGDRNZ-UHFFFAOYSA-N
MW250.16 g/mol
LogP1.88
Rot. Bonds3

About [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide

[1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide (PubChem CID 24968903) has the molecular formula C7H12BrN3S and a molecular weight of 250.16 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide
PubChem CID24968903
Molecular FormulaC7H12BrN3S
Molecular Weight250.16 g/mol
Exact Mass248.99
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCC1(CC#N)CC1
InChIInChI=1S/C7H11N3S.BrH/c8-4-3-7(1-2-7)5-11-6(9)10;/h1-3,5H2,(H3,9,10);1H
InChIKeyDEVSDTFSTGDRNZ-UHFFFAOYSA-N
XLogP1.88
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide (CID 24968903) is [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCC1(CC#N)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide?
The InChIKey is DEVSDTFSTGDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S.BrH/c8-4-3-7(1-2-7)5-11-6(9)10;/h1-3,5H2,(H3,9,10);1H.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide?
[1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 250.16 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 24968903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).