methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate

C12H12N4O2S — CID 169362227

IUPACmethyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)OCC(=O)N2C)NC#N
InChIInChI=1S/C12H12N4O2S/c1-16-9-4-3-8(15-12(19-2)14-7-13)5-10(9)18-6-11(16)17/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyWNNJMOILXLWDHQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.46
Rot. Bonds1

About methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate

methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate (PubChem CID 169362227) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate
PubChem CID169362227
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Namemethyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)OCC(=O)N2C)NC#N
InChIInChI=1S/C12H12N4O2S/c1-16-9-4-3-8(15-12(19-2)14-7-13)5-10(9)18-6-11(16)17/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyWNNJMOILXLWDHQ-UHFFFAOYSA-N
XLogP1.46
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.46
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'}

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Related Compounds

methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
CID 169364857
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169361131
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 169361129
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate (CID 169362227) is methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate is CS/C(=N\c1ccc2c(c1)OCC(=O)N2C)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate?
The InChIKey is WNNJMOILXLWDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-16-9-4-3-8(15-12(19-2)14-7-13)5-10(9)18-6-11(16)17/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate?
methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate has a molecular weight of 276.32 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate is sourced from PubChem (CID 169362227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).