[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride

C7H12ClN3S — CID 90935738

IUPAC[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC1CC1CC#N
InChIInChI=1S/C7H11N3S.ClH/c8-2-1-5-3-6(5)4-11-7(9)10;/h5-6H,1,3-4H2,(H3,9,10);1H
InChIKeyFTXANPRZJQACCZ-UHFFFAOYSA-N
MW205.71 g/mol
LogP1.58
Rot. Bonds3

About [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride

[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride (PubChem CID 90935738) has the molecular formula C7H12ClN3S and a molecular weight of 205.71 g/mol. Its IUPAC name is [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride
PubChem CID90935738
Molecular FormulaC7H12ClN3S
Molecular Weight205.71 g/mol
Exact Mass205.04
IUPAC Name[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC1CC1CC#N
InChIInChI=1S/C7H11N3S.ClH/c8-2-1-5-3-6(5)4-11-7(9)10;/h5-6H,1,3-4H2,(H3,9,10);1H
InChIKeyFTXANPRZJQACCZ-UHFFFAOYSA-N
XLogP1.58
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 51.58
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 [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride 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 [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride?
The IUPAC name of [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride (CID 90935738) is [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride?
The canonical SMILES for [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC1CC1CC#N.
What is the InChIKey of [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride?
The InChIKey is FTXANPRZJQACCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S.ClH/c8-2-1-5-3-6(5)4-11-7(9)10;/h5-6H,1,3-4H2,(H3,9,10);1H.
What are the key properties of [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride?
[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride has a molecular weight of 205.71 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 90935738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).