N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide

C13H20N4OS — CID 103510980

IUPACN-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
SMILESCC1CCC(NC(=O)c2cncn2C)(C(N)=S)CC1
InChIInChI=1S/C13H20N4OS/c1-9-3-5-13(6-4-9,12(14)19)16-11(18)10-7-15-8-17(10)2/h7-9H,3-6H2,1-2H3,(H2,14,19)(H,16,18)
InChIKeyUBBJPOAZIJDCKJ-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.38
Rot. Bonds3

About N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide

N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide (PubChem CID 103510980) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
PubChem CID103510980
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
SMILESCC1CCC(NC(=O)c2cncn2C)(C(N)=S)CC1
InChIInChI=1S/C13H20N4OS/c1-9-3-5-13(6-4-9,12(14)19)16-11(18)10-7-15-8-17(10)2/h7-9H,3-6H2,1-2H3,(H2,14,19)(H,16,18)
InChIKeyUBBJPOAZIJDCKJ-UHFFFAOYSA-N
XLogP1.38
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.38
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-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103510492
N-(1-carbamothioyl-4-methylcyclohexyl)pyridine-3-carboxamide
CID 61120552
N-(1-carbamothioyl-4-methylcyclohexyl)-5-fluoropyridine-3-carboxamide
CID 104785855
N-(1-carbamothioyl-4-methylcyclohexyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810478
N-(1-carbamothioyl-4-methylcyclohexyl)-3-fluoropyridine-4-carboxamide
CID 64949883
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
CID 61121742
N-(1-carbamothioyl-4-methylcyclohexyl)-4-ethylbenzamide
CID 61121732
4-methyl-1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341398
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-2-carboxamide
CID 61119358
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
CID 104851555
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide (CID 103510980) is N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide is CC1CCC(NC(=O)c2cncn2C)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide?
The InChIKey is UBBJPOAZIJDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9-3-5-13(6-4-9,12(14)19)16-11(18)10-7-15-8-17(10)2/h7-9H,3-6H2,1-2H3,(H2,14,19)(H,16,18).
What are the key properties of N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide?
N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103510980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).