N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide

C19H29NOS — CID 4987743

IUPACN-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CSCCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C19H29NOS/c1-14-7-9-17(10-8-14)13-22-12-11-19(21)20-18-6-4-5-15(2)16(18)3/h7-10,15-16,18H,4-6,11-13H2,1-3H3,(H,20,21)
InChIKeyIWKLJLOGQGOHSF-UHFFFAOYSA-N
MW319.51 g/mol
LogP4.56
Rot. Bonds6

About N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide

N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide (PubChem CID 4987743) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
PubChem CID4987743
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC NameN-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CSCCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C19H29NOS/c1-14-7-9-17(10-8-14)13-22-12-11-19(21)20-18-6-4-5-15(2)16(18)3/h7-10,15-16,18H,4-6,11-13H2,1-3H3,(H,20,21)
InChIKeyIWKLJLOGQGOHSF-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 5215656
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
N-[(1S,2S)-2-hydroxycyclohexyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 104957457
N-[2-(hydroxymethyl)cyclopentyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 103774302
N-(2,3-dimethylcyclohexyl)-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 4136100
3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93302403
N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 40640694
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
2-[(2,3-dimethylcyclohexyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 112770347

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide (CID 4987743) is N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide is Cc1ccc(CSCCC(=O)NC2CCCC(C)C2C)cc1.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is IWKLJLOGQGOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-14-7-9-17(10-8-14)13-22-12-11-19(21)20-18-6-4-5-15(2)16(18)3/h7-10,15-16,18H,4-6,11-13H2,1-3H3,(H,20,21).
What are the key properties of N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide?
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 319.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4987743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).