[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride

C13H13ClN4S — CID 91154947

IUPAC[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(CC#N)c2cnccc12
InChIInChI=1S/C13H12N4S.ClH/c14-5-3-9-1-2-10(8-18-13(15)16)11-4-6-17-7-12(9)11;/h1-2,4,6-7H,3,8H2,(H3,15,16);1H
InChIKeyMEARVJJILURQFA-UHFFFAOYSA-N
MW292.80 g/mol
LogP2.85
Rot. Bonds3

About [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride

[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride (PubChem CID 91154947) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride
PubChem CID91154947
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(CC#N)c2cnccc12
InChIInChI=1S/C13H12N4S.ClH/c14-5-3-9-1-2-10(8-18-13(15)16)11-4-6-17-7-12(9)11;/h1-2,4,6-7H,3,8H2,(H3,15,16);1H
InChIKeyMEARVJJILURQFA-UHFFFAOYSA-N
XLogP2.85
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [8-(cyanomethyl)isoquinolin-5-yl]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 [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride?
The IUPAC name of [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride (CID 91154947) is [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride?
The canonical SMILES for [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(CC#N)c2cnccc12.
What is the InChIKey of [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride?
The InChIKey is MEARVJJILURQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S.ClH/c14-5-3-9-1-2-10(8-18-13(15)16)11-4-6-17-7-12(9)11;/h1-2,4,6-7H,3,8H2,(H3,15,16);1H.
What are the key properties of [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride?
[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride has a molecular weight of 292.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 91154947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).