3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide

C15H19BrN2OS — CID 61121742

IUPAC3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
SMILESCC1CCC(NC(=O)c2cccc(Br)c2)(C(N)=S)CC1
InChIInChI=1S/C15H19BrN2OS/c1-10-5-7-15(8-6-10,14(17)20)18-13(19)11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3,(H2,17,20)(H,18,19)
InChIKeyLDDJKZNDSSYKSC-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.41
Rot. Bonds3

About 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide

3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide (PubChem CID 61121742) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
PubChem CID61121742
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
SMILESCC1CCC(NC(=O)c2cccc(Br)c2)(C(N)=S)CC1
InChIInChI=1S/C15H19BrN2OS/c1-10-5-7-15(8-6-10,14(17)20)18-13(19)11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3,(H2,17,20)(H,18,19)
InChIKeyLDDJKZNDSSYKSC-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(3-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808918
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
CID 104851555
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide
CID 65307904
N-(1-carbamothioyl-4-methylcyclohexyl)pyridine-3-carboxamide
CID 61120552
N-(1-carbamothioyl-4-methylcyclohexyl)-4-ethylbenzamide
CID 61121732
2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide
CID 106852171
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-2-carboxamide
CID 61119358
N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61121408
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
N-(1-carbamothioyl-4-methylcyclohexyl)-5-fluoropyridine-3-carboxamide
CID 104785855
1-(1-carbamothioyl-4-methylcyclohexyl)-3-(3-fluorophenyl)urea
CID 61123022
N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
CID 103510980

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide?
The IUPAC name of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide (CID 61121742) is 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide.
What is the SMILES notation for 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide?
The canonical SMILES for 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide is CC1CCC(NC(=O)c2cccc(Br)c2)(C(N)=S)CC1.
What is the InChIKey of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide?
The InChIKey is LDDJKZNDSSYKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-10-5-7-15(8-6-10,14(17)20)18-13(19)11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide?
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide has a molecular weight of 355.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide is sourced from PubChem (CID 61121742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).