N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide

C16H23NOS — CID 107032511

IUPACN-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide
SMILESCN(C(=O)c1cccc(S)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C16H23NOS/c1-16(2)9-7-13(8-10-16)17(3)15(18)12-5-4-6-14(19)11-12/h4-6,11,13,19H,7-10H2,1-3H3
InChIKeyAEZYIORIPPSXIP-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.02
Rot. Bonds2

About N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide

N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide (PubChem CID 107032511) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide
PubChem CID107032511
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide
SMILESCN(C(=O)c1cccc(S)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C16H23NOS/c1-16(2)9-7-13(8-10-16)17(3)15(18)12-5-4-6-14(19)11-12/h4-6,11,13,19H,7-10H2,1-3H3
InChIKeyAEZYIORIPPSXIP-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.02
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

N-cyclopropyl-N-ethyl-3-sulfanylbenzamide
CID 107022345
N-cyclopropyl-3-(dimethylamino)-N-methylbenzamide
CID 110744271
3-chloro-N-cyclopropyl-N-methylbenzamide
CID 110726716
N-cyclopentyl-3-hydroxy-N-methylbenzamide
CID 43243153
N-cyclopropyl-N-methyl-3-sulfamoylbenzamide
CID 43265275
3-bromo-N-cyclopentyl-N-methylbenzamide
CID 43213208
3-carbamothioyl-N-cyclopropyl-N-methylbenzamide
CID 43265122
(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107028906
4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide
CID 107032506
N-cyclopropyl-3-hydrazinyl-N-methylbenzamide
CID 91201306
N-cyclobutyl-N-methyl-3-(methylamino)benzamide
CID 115160881
3-bromo-N-cyclohexyl-N-methylbenzamide
CID 19166286

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide (CID 107032511) is N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide is CN(C(=O)c1cccc(S)c1)C1CCC(C)(C)CC1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide?
The InChIKey is AEZYIORIPPSXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-16(2)9-7-13(8-10-16)17(3)15(18)12-5-4-6-14(19)11-12/h4-6,11,13,19H,7-10H2,1-3H3.
What are the key properties of N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide?
N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide has a molecular weight of 277.43 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide is sourced from PubChem (CID 107032511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).