4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide

C16H22BrNOS — CID 107025667

IUPAC4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
SMILESCCCC1CCC(NC(=O)c2ccc(Br)cc2S)CC1
InChIInChI=1S/C16H22BrNOS/c1-2-3-11-4-7-13(8-5-11)18-16(19)14-9-6-12(17)10-15(14)20/h6,9-11,13,20H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyGXQYWZLYNOQGNN-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.83
Rot. Bonds4

About 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide

4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide (PubChem CID 107025667) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
PubChem CID107025667
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
SMILESCCCC1CCC(NC(=O)c2ccc(Br)cc2S)CC1
InChIInChI=1S/C16H22BrNOS/c1-2-3-11-4-7-13(8-5-11)18-16(19)14-9-6-12(17)10-15(14)20/h6,9-11,13,20H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyGXQYWZLYNOQGNN-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-fluoro-N-(4-propylcyclohexyl)benzamide
CID 63524250
4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
CID 107022653
2,3-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 114344117
1-N,3-N,5-N-tris(4-propylcyclohexyl)benzene-1,3,5-tricarboxamide
CID 67413322
2,5-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 107722644
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
4-bromo-3-chloro-N-(4-propylcyclohexyl)benzamide
CID 81308175
4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
CID 107027442
4-[(4-propylcyclohexyl)carbamoyl]benzoic acid
CID 61409748
2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
CID 107025059
4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide
CID 107031479
5-bromo-N-(4-propylcyclohexyl)thiophene-2-carboxamide
CID 63524780

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide (CID 107025667) is 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide is CCCC1CCC(NC(=O)c2ccc(Br)cc2S)CC1.
What is the InChIKey of 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide?
The InChIKey is GXQYWZLYNOQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-2-3-11-4-7-13(8-5-11)18-16(19)14-9-6-12(17)10-15(14)20/h6,9-11,13,20H,2-5,7-8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide?
4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide has a molecular weight of 356.33 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107025667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).