methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate

C12H14N4OS — CID 169360992

IUPACmethyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(NC(C)=O)ccc1C)NC#N
InChIInChI=1S/C12H14N4OS/c1-8-4-5-10(15-9(2)17)6-11(8)16-12(18-3)14-7-13/h4-6H,1-3H3,(H,14,16)(H,15,17)
InChIKeyPXPDJXQYYXVHKO-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.37
Rot. Bonds2

About methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate

methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169360992) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
PubChem CID169360992
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Namemethyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(NC(C)=O)ccc1C)NC#N
InChIInChI=1S/C12H14N4OS/c1-8-4-5-10(15-9(2)17)6-11(8)16-12(18-3)14-7-13/h4-6H,1-3H3,(H,14,16)(H,15,17)
InChIKeyPXPDJXQYYXVHKO-UHFFFAOYSA-N
XLogP2.37
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.37
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'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
CID 169362520
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
CID 169364084
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
CID 169363467
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626

Frequently Asked Questions

What is the IUPAC name of methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate (CID 169360992) is methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc(NC(C)=O)ccc1C)NC#N.
What is the InChIKey of methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is PXPDJXQYYXVHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-4-5-10(15-9(2)17)6-11(8)16-12(18-3)14-7-13/h4-6H,1-3H3,(H,14,16)(H,15,17).
What are the key properties of methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 262.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).