methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate

C12H14N4OS — CID 169360844

IUPACmethyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(NC(C)=O)c(C)c1)NC#N
InChIInChI=1S/C12H14N4OS/c1-8-6-10(16-12(18-3)14-7-13)4-5-11(8)15-9(2)17/h4-6H,1-3H3,(H,14,16)(H,15,17)
InChIKeyNKKHBWIXDLTZPG-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.37
Rot. Bonds2

About methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate

methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169360844) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
PubChem CID169360844
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Namemethyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(NC(C)=O)c(C)c1)NC#N
InChIInChI=1S/C12H14N4OS/c1-8-6-10(16-12(18-3)14-7-13)4-5-11(8)15-9(2)17/h4-6H,1-3H3,(H,14,16)(H,15,17)
InChIKeyNKKHBWIXDLTZPG-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'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N-cyano-N'-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]carbamimidothioate
CID 169360739
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
CID 169360992
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate (CID 169360844) is methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(NC(C)=O)c(C)c1)NC#N.
What is the InChIKey of methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is NKKHBWIXDLTZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-6-10(16-12(18-3)14-7-13)4-5-11(8)15-9(2)17/h4-6H,1-3H3,(H,14,16)(H,15,17).
What are the key properties of methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(4-acetamido-3-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'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).