methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate

C12H9ClN4OS — CID 169363898

IUPACmethyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc2c(Cl)c[nH]c(=O)c2c1)NC#N
InChIInChI=1S/C12H9ClN4OS/c1-19-12(16-6-14)17-7-2-3-8-9(4-7)11(18)15-5-10(8)13/h2-5H,1H3,(H,15,18)(H,16,17)
InChIKeyBPPMNXWRZOVMME-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.60
Rot. Bonds1

About methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate

methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate (PubChem CID 169363898) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
PubChem CID169363898
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Namemethyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc2c(Cl)c[nH]c(=O)c2c1)NC#N
InChIInChI=1S/C12H9ClN4OS/c1-19-12(16-6-14)17-7-2-3-8-9(4-7)11(18)15-5-10(8)13/h2-5H,1H3,(H,15,18)(H,16,17)
InChIKeyBPPMNXWRZOVMME-UHFFFAOYSA-N
XLogP2.60
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.60
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'}

Analyze methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-[4-(benzenesulfonyl)-3-chlorophenyl]-N-cyanocarbamimidothioate
CID 90303092
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169360734
methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate
CID 169360671
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363676
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate (CID 169363898) is methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc2c(Cl)c[nH]c(=O)c2c1)NC#N.
What is the InChIKey of methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate?
The InChIKey is BPPMNXWRZOVMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c1-19-12(16-6-14)17-7-2-3-8-9(4-7)11(18)15-5-10(8)13/h2-5H,1H3,(H,15,18)(H,16,17).
What are the key properties of methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate?
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate has a molecular weight of 292.75 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).