N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide

C13H14N4OS — CID 107972207

IUPACN-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C13H14N4OS/c1-17-7-11(16-8-17)13(18)15-6-9-3-2-4-10(5-9)12(14)19/h2-5,7-8H,6H2,1H3,(H2,14,19)(H,15,18)
InChIKeyBKZNVYBKTCOWHO-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.98
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide

N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide (PubChem CID 107972207) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide
PubChem CID107972207
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C13H14N4OS/c1-17-7-11(16-8-17)13(18)15-6-9-3-2-4-10(5-9)12(14)19/h2-5,7-8H,6H2,1H3,(H2,14,19)(H,15,18)
InChIKeyBKZNVYBKTCOWHO-UHFFFAOYSA-N
XLogP0.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide 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

N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 107974233
N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
CID 107972144
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
CID 107972232
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 63748833
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide (CID 107972207) is N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCc2cccc(C(N)=S)c2)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is BKZNVYBKTCOWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-17-7-11(16-8-17)13(18)15-6-9-3-2-4-10(5-9)12(14)19/h2-5,7-8H,6H2,1H3,(H2,14,19)(H,15,18).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107972207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).