methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate

C13H12N4OS — CID 169363016

IUPACmethyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
SMILESCOc1ccc2cc(/N=C(/NC#N)SC)ccc2n1
InChIInChI=1S/C13H12N4OS/c1-18-12-6-3-9-7-10(4-5-11(9)17-12)16-13(19-2)15-8-14/h3-7H,1-2H3,(H,15,16)
InChIKeyGPNVUWXNUPMTEE-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.66
Rot. Bonds2

About methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate

methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate (PubChem CID 169363016) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
PubChem CID169363016
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Namemethyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
SMILESCOc1ccc2cc(/N=C(/NC#N)SC)ccc2n1
InChIInChI=1S/C13H12N4OS/c1-18-12-6-3-9-7-10(4-5-11(9)17-12)16-13(19-2)15-8-14/h3-7H,1-2H3,(H,15,16)
InChIKeyGPNVUWXNUPMTEE-UHFFFAOYSA-N
XLogP2.66
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
CID 169364103
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate
CID 169360949
methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
CID 169362358
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate (CID 169363016) is methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate is COc1ccc2cc(/N=C(/NC#N)SC)ccc2n1.
What is the InChIKey of methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate?
The InChIKey is GPNVUWXNUPMTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-18-12-6-3-9-7-10(4-5-11(9)17-12)16-13(19-2)15-8-14/h3-7H,1-2H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate?
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate has a molecular weight of 272.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate is sourced from PubChem (CID 169363016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).