4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide

C16H22BrNOS — CID 107032506

IUPAC4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1S)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22BrNOS/c1-16(2)8-6-12(7-9-16)18(3)15(19)13-5-4-11(17)10-14(13)20/h4-5,10,12,20H,6-9H2,1-3H3
InChIKeyAVQBQXYYMCHGBZ-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.78
Rot. Bonds2

About 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide

4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide (PubChem CID 107032506) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide
PubChem CID107032506
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1S)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22BrNOS/c1-16(2)8-6-12(7-9-16)18(3)15(19)13-5-4-11(17)10-14(13)20/h4-5,10,12,20H,6-9H2,1-3H3
InChIKeyAVQBQXYYMCHGBZ-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
2-amino-4-bromo-N-cyclopropyl-N-methylbenzamide
CID 79714357
2-bromo-N-(4,4-dimethylcyclohexyl)-N,5-dimethylbenzamide
CID 81110329
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
4-bromo-N-(4-hydroxy-4-methylcyclohexyl)-N-methylbenzamide
CID 155777509
4-bromo-2-hydroxy-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 79119736
4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
CID 107026297
N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide
CID 107032511
4-bromo-2-fluoro-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 79120141
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide
CID 107023162
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-2-methoxy-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 115369123

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide (CID 107032506) is 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide is CN(C(=O)c1ccc(Br)cc1S)C1CCC(C)(C)CC1.
What is the InChIKey of 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide?
The InChIKey is AVQBQXYYMCHGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-16(2)8-6-12(7-9-16)18(3)15(19)13-5-4-11(17)10-14(13)20/h4-5,10,12,20H,6-9H2,1-3H3.
What are the key properties of 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide?
4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide has a molecular weight of 356.33 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide is sourced from PubChem (CID 107032506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).