3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide

C13H25NOS — CID 107034267

IUPAC3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
SMILESCC1(C)CC(NC(=O)CCS)CC(C)(C)C1
InChIInChI=1S/C13H25NOS/c1-12(2)7-10(8-13(3,4)9-12)14-11(15)5-6-16/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyXQCAGGVPWLRXQQ-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.03
Rot. Bonds3

About 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide

3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide (PubChem CID 107034267) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
PubChem CID107034267
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
SMILESCC1(C)CC(NC(=O)CCS)CC(C)(C)C1
InChIInChI=1S/C13H25NOS/c1-12(2)7-10(8-13(3,4)9-12)14-11(15)5-6-16/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyXQCAGGVPWLRXQQ-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.03
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-amino-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 113359655
3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 103968332
N-[3-(acetamidomethyl)-3,5,5-trimethylcyclohexyl]butanamide
CID 118440950
2-amino-N-[2-oxo-2-[(3,3,5,5-tetramethylcyclohexyl)amino]ethyl]acetamide
CID 103966642
2-(propylamino)-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
CID 113359647
N-cyclopropyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]acetamide
CID 112681962
3-amino-4-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 103966622
N-[[(1R,5R)-1,3,3-trimethyl-5-(propanoylamino)cyclohexyl]methyl]propanamide
CID 40571304
3-amino-4,4-dimethyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 103966637
2-pyrrolidin-3-yl-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
CID 103966571
2-(2-aminocyclohexyl)-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
CID 103968408
N-(3,3-dimethylcyclobutyl)-2-(methylamino)acetamide
CID 131025424

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide?
The IUPAC name of 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide (CID 107034267) is 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide.
What is the SMILES notation for 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide?
The canonical SMILES for 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide is CC1(C)CC(NC(=O)CCS)CC(C)(C)C1.
What is the InChIKey of 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide?
The InChIKey is XQCAGGVPWLRXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-12(2)7-10(8-13(3,4)9-12)14-11(15)5-6-16/h10,16H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide?
3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide has a molecular weight of 243.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide is sourced from PubChem (CID 107034267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).