3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide

C16H21BrN2OS — CID 104851555

IUPAC3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC2(C(N)=S)CCC(C)CC2)c1
InChIInChI=1S/C16H21BrN2OS/c1-10-3-5-16(6-4-10,15(18)21)19-14(20)12-7-11(2)8-13(17)9-12/h7-10H,3-6H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyYJJYOZRJMLLMPT-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.72
Rot. Bonds3

About 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide

3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide (PubChem CID 104851555) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
PubChem CID104851555
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC2(C(N)=S)CCC(C)CC2)c1
InChIInChI=1S/C16H21BrN2OS/c1-10-3-5-16(6-4-10,15(18)21)19-14(20)12-7-11(2)8-13(17)9-12/h7-10H,3-6H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyYJJYOZRJMLLMPT-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.72
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

3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
CID 61121742
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide
CID 65307904
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-methylcyclohexyl)-5-fluoropyridine-3-carboxamide
CID 104785855
N-(1-carbamothioyl-4-methylcyclohexyl)pyridine-3-carboxamide
CID 61120552
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide
CID 166001396
N-(1-carbamothioyl-4-methylcyclohexyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810478
N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
CID 103510980
3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
CID 79161664

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide (CID 104851555) is 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NC2(C(N)=S)CCC(C)CC2)c1.
What is the InChIKey of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide?
The InChIKey is YJJYOZRJMLLMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-10-3-5-16(6-4-10,15(18)21)19-14(20)12-7-11(2)8-13(17)9-12/h7-10H,3-6H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide?
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide has a molecular weight of 369.33 g/mol, XLogP of 3.72, 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)-5-methylbenzamide is sourced from PubChem (CID 104851555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).