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

C18H26ClNOS — CID 5215656

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
SMILESCC1CCCC(NC(=O)CCSCc2ccc(Cl)cc2)C1C
InChIInChI=1S/C18H26ClNOS/c1-13-4-3-5-17(14(13)2)20-18(21)10-11-22-12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,20,21)
InChIKeyREVIGAMHFTYXHP-UHFFFAOYSA-N
MW339.93 g/mol
LogP4.90
Rot. Bonds6

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

3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide (PubChem CID 5215656) has the molecular formula C18H26ClNOS and a molecular weight of 339.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
PubChem CID5215656
Molecular FormulaC18H26ClNOS
Molecular Weight339.93 g/mol
Exact Mass339.14
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
SMILESCC1CCCC(NC(=O)CCSCc2ccc(Cl)cc2)C1C
InChIInChI=1S/C18H26ClNOS/c1-13-4-3-5-17(14(13)2)20-18(21)10-11-22-12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,20,21)
InChIKeyREVIGAMHFTYXHP-UHFFFAOYSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.93
LogP ≤ 54.90
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

N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743
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
4-(4-chlorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 7999635
4-(4-chlorophenyl)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 11920520
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11929339
4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 11920009
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
2-(3,4-dichlorophenyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 18206629
2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 3244784
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
2-(2,5-dichlorophenyl)sulfanyl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917970

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide (CID 5215656) is 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide is CC1CCCC(NC(=O)CCSCc2ccc(Cl)cc2)C1C.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The InChIKey is REVIGAMHFTYXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNOS/c1-13-4-3-5-17(14(13)2)20-18(21)10-11-22-12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide has a molecular weight of 339.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide is sourced from PubChem (CID 5215656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).