N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide

C12H12N4OS — CID 107972144

IUPACN-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C12H12N4OS/c1-16-6-10(14-7-16)12(17)15-9-4-2-3-8(5-9)11(13)18/h2-7H,1H3,(H2,13,18)(H,15,17)
InChIKeyZFFWQJMPMWOLMV-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.31
Rot. Bonds3

About N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide

N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide (PubChem CID 107972144) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
PubChem CID107972144
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC NameN-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C12H12N4OS/c1-16-6-10(14-7-16)12(17)15-9-4-2-3-8(5-9)11(13)18/h2-7H,1H3,(H2,13,18)(H,15,17)
InChIKeyZFFWQJMPMWOLMV-UHFFFAOYSA-N
XLogP1.31
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.31
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-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide
CID 107972207
N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 114022569
N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801518
N-[3-(1-hydroxyethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973113
N-(3-cyanophenyl)-1-methylimidazole-4-carboxamide
CID 113264926
1-(2-aminoethyl)-N-(3-carbamoylphenyl)imidazole-4-carboxamide
CID 107497777
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742889
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056
N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119749
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
N-(3-carbamothioylphenyl)-2-methylpyridine-4-carboxamide
CID 106752978
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide (CID 107972144) is N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)Nc2cccc(C(N)=S)c2)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide?
The InChIKey is ZFFWQJMPMWOLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-16-6-10(14-7-16)12(17)15-9-4-2-3-8(5-9)11(13)18/h2-7H,1H3,(H2,13,18)(H,15,17).
What are the key properties of N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide?
N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide has a molecular weight of 260.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107972144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).