(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate

C12H13ClN4S — CID 77060694

IUPAC(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate
SMILESCc1ccc2cc(CSC(N)=NN)c(Cl)nc2c1
InChIInChI=1S/C12H13ClN4S/c1-7-2-3-8-5-9(6-18-12(14)17-15)11(13)16-10(8)4-7/h2-5H,6,15H2,1H3,(H2,14,17)
InChIKeyBQYXKGBDSNJQCN-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.62
Rot. Bonds2

About (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate

(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77060694) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate
PubChem CID77060694
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate
SMILESCc1ccc2cc(CSC(N)=NN)c(Cl)nc2c1
InChIInChI=1S/C12H13ClN4S/c1-7-2-3-8-5-9(6-18-12(14)17-15)11(13)16-10(8)4-7/h2-5H,6,15H2,1H3,(H2,14,17)
InChIKeyBQYXKGBDSNJQCN-UHFFFAOYSA-N
XLogP2.62
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate 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-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate (CID 77060694) is (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate is Cc1ccc2cc(CSC(N)=NN)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is BQYXKGBDSNJQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-7-2-3-8-5-9(6-18-12(14)17-15)11(13)16-10(8)4-7/h2-5H,6,15H2,1H3,(H2,14,17).
What are the key properties of (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate?
(2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 280.78 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylquinolin-3-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).