2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide

C13H24N2O2S — CID 107769000

IUPAC2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C13H24N2O2S/c1-8-5-4-6-11(9(8)2)15-13(17)12(7-18)14-10(3)16/h8-9,11-12,18H,4-7H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyTUFAKRQIUKMWHS-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.36
Rot. Bonds4

About 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide

2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide (PubChem CID 107769000) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide
PubChem CID107769000
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C13H24N2O2S/c1-8-5-4-6-11(9(8)2)15-13(17)12(7-18)14-10(3)16/h8-9,11-12,18H,4-7H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyTUFAKRQIUKMWHS-UHFFFAOYSA-N
XLogP1.36
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(2-methylcyclopentyl)-3-sulfanylpropanamide
CID 107769536
2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
CID 107769078
(2S)-2-amino-N-(2,3-dimethylcyclohexyl)butanamide
CID 79025321
2-amino-N-(2,3-dimethylcyclohexyl)-3-methoxypropanamide
CID 81082305
4-[(2,3-dimethylcyclohexyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496143
(2S)-2-amino-N-(2,3-dimethylcyclohexyl)-3-methylbutanamide
CID 61148874
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
2-amino-N-(2,3-dimethylcyclohexyl)pentanamide;hydrochloride
CID 119264133
(2R)-5-amino-2-[(2,3-dimethylcyclohexyl)carbamoylamino]-5-oxopentanoic acid
CID 107830518
2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
CID 107769746
N-(2,3-dimethylcyclohexyl)-2-(propan-2-ylamino)acetamide
CID 60648714
N-(2,3-dimethylcyclohexyl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 110880741

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide (CID 107769000) is 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NC1CCCC(C)C1C.
What is the InChIKey of 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide?
The InChIKey is TUFAKRQIUKMWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-8-5-4-6-11(9(8)2)15-13(17)12(7-18)14-10(3)16/h8-9,11-12,18H,4-7H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide?
2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide has a molecular weight of 272.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107769000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).