methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate

C13H16N4OS — CID 129132016

IUPACmethyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(=O)N(C)C)c(C)c1)NC#N
InChIInChI=1S/C13H16N4OS/c1-9-7-10(16-13(19-4)15-8-14)5-6-11(9)12(18)17(2)3/h5-7H,1-4H3,(H,15,16)
InChIKeyBVULQVMTZXCQRW-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.12
Rot. Bonds2

About methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate

methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate (PubChem CID 129132016) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
PubChem CID129132016
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Namemethyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(=O)N(C)C)c(C)c1)NC#N
InChIInChI=1S/C13H16N4OS/c1-9-7-10(16-13(19-4)15-8-14)5-6-11(9)12(18)17(2)3/h5-7H,1-4H3,(H,15,16)
InChIKeyBVULQVMTZXCQRW-UHFFFAOYSA-N
XLogP2.12
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
CID 169361128
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169360734
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate (CID 129132016) is methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate is CS/C(=N\c1ccc(C(=O)N(C)C)c(C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate?
The InChIKey is BVULQVMTZXCQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9-7-10(16-13(19-4)15-8-14)5-6-11(9)12(18)17(2)3/h5-7H,1-4H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate has a molecular weight of 276.37 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate is sourced from PubChem (CID 129132016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).