5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide

C16H21BrN2OS — CID 65307904

IUPAC5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C16H21BrN2OS/c1-10-5-7-16(8-6-10,15(18)21)19-14(20)13-9-12(17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeySCPOFLVJFCBAKU-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.72
Rot. Bonds3

About 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide

5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide (PubChem CID 65307904) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide
PubChem CID65307904
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C16H21BrN2OS/c1-10-5-7-16(8-6-10,15(18)21)19-14(20)13-9-12(17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeySCPOFLVJFCBAKU-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
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
CID 104851555
2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide
CID 106852171
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-2-carboxamide
CID 61119358
N-(1-carbamothioyl-4-methylcyclohexyl)-3-fluoropyridine-4-carboxamide
CID 64949883
N-(1-carbamothioyl-4-methylcyclohexyl)-4-ethylbenzamide
CID 61121732
4-bromo-N-(1-carbamothioylcyclopentyl)-2-chlorobenzamide
CID 61118936
N-(1-carbamothioyl-4-methylcyclohexyl)pyridine-3-carboxamide
CID 61120552
5-bromo-2-methyl-N-(3-methylcyclopentyl)benzamide
CID 114546768
4-methyl-1-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 43341470
3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
CID 81457319

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide (CID 65307904) is 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NC1(C(N)=S)CCC(C)CC1.
What is the InChIKey of 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide?
The InChIKey is SCPOFLVJFCBAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-10-5-7-16(8-6-10,15(18)21)19-14(20)13-9-12(17)4-3-11(13)2/h3-4,9-10H,5-8H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide?
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-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 5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide is sourced from PubChem (CID 65307904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).