N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide

C16H23NOS — CID 107030364

IUPACN-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NC1CCC(C)CC1C
InChIInChI=1S/C16H23NOS/c1-10-4-7-15(12(3)8-10)17-16(18)14-9-13(19)6-5-11(14)2/h5-6,9-10,12,15,19H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyVEDASQOOWTVSJK-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.84
Rot. Bonds2

About N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide

N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107030364) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide
PubChem CID107030364
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NC1CCC(C)CC1C
InChIInChI=1S/C16H23NOS/c1-10-4-7-15(12(3)8-10)17-16(18)14-9-13(19)6-5-11(14)2/h5-6,9-10,12,15,19H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyVEDASQOOWTVSJK-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide (CID 107030364) is N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NC1CCC(C)CC1C.
What is the InChIKey of N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is VEDASQOOWTVSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-10-4-7-15(12(3)8-10)17-16(18)14-9-13(19)6-5-11(14)2/h5-6,9-10,12,15,19H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide?
N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 277.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107030364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).