methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate

C12H10N4OS — CID 169362951

IUPACmethyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2ccc(=O)[nH]c2c1)NC#N
InChIInChI=1S/C12H10N4OS/c1-18-12(14-7-13)15-9-4-2-8-3-5-11(17)16-10(8)6-9/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyPUKZMJXEXJPYNG-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.95
Rot. Bonds1

About methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate

methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate (PubChem CID 169362951) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
PubChem CID169362951
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Namemethyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2ccc(=O)[nH]c2c1)NC#N
InChIInChI=1S/C12H10N4OS/c1-18-12(14-7-13)15-9-4-2-8-3-5-11(17)16-10(8)6-9/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyPUKZMJXEXJPYNG-UHFFFAOYSA-N
XLogP1.95
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510
methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate
CID 169363948
methyl N-cyano-N'-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)carbamimidothioate
CID 169363095
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
CID 169363898
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate (CID 169362951) is methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate is CS/C(=N\c1ccc2ccc(=O)[nH]c2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate?
The InChIKey is PUKZMJXEXJPYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-18-12(14-7-13)15-9-4-2-8-3-5-11(17)16-10(8)6-9/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate?
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate has a molecular weight of 258.31 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate is sourced from PubChem (CID 169362951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).