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

C13H14N4OS — CID 103511000

IUPACN-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H14N4OS/c1-17-8-15-7-11(17)13(18)16-6-9-2-4-10(5-3-9)12(14)19/h2-5,7-8H,6H2,1H3,(H2,14,19)(H,16,18)
InChIKeyNTWDBEMPYUMPQG-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.98
Rot. Bonds4

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

N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide (PubChem CID 103511000) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide
PubChem CID103511000
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H14N4OS/c1-17-8-15-7-11(17)13(18)16-6-9-2-4-10(5-3-9)12(14)19/h2-5,7-8H,6H2,1H3,(H2,14,19)(H,16,18)
InChIKeyNTWDBEMPYUMPQG-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'}

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Related Compounds

N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801548
N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126547
N-[[3-(hydroxymethyl)phenyl]methyl]-3-methylimidazole-4-carboxamide
CID 103511327
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
N-[(4-carbamoylphenyl)methyl]-3-(4-fluorophenyl)imidazole-4-carboxamide
CID 47007581
2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 63611673
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
CID 66462420
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
3-methylimidazole-4-carbothioamide
CID 45087891
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 63080309

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide (CID 103511000) is N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NCc1ccc(C(N)=S)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide?
The InChIKey is NTWDBEMPYUMPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-17-8-15-7-11(17)13(18)16-6-9-2-4-10(5-3-9)12(14)19/h2-5,7-8H,6H2,1H3,(H2,14,19)(H,16,18).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-3-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-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103511000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).