3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide

C20H25NOS — CID 132651265

IUPAC3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)CCSCc2ccccc2)cc1C
InChIInChI=1S/C20H25NOS/c1-15-9-10-19(13-16(15)2)17(3)21-20(22)11-12-23-14-18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,21,22)
InChIKeyNYLZFFQJOKKQFM-UHFFFAOYSA-N
MW327.49 g/mol
LogP4.80
Rot. Bonds7

About 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide

3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide (PubChem CID 132651265) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
PubChem CID132651265
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)CCSCc2ccccc2)cc1C
InChIInChI=1S/C20H25NOS/c1-15-9-10-19(13-16(15)2)17(3)21-20(22)11-12-23-14-18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,21,22)
InChIKeyNYLZFFQJOKKQFM-UHFFFAOYSA-N
XLogP4.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 133220086
3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
CID 42889731
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 132651277
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92675402
3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
2-(2-chlorophenyl)sulfanyl-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7760987
3-benzylsulfanyl-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]propanamide
CID 118775335
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide (CID 132651265) is 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide is Cc1ccc(C(C)NC(=O)CCSCc2ccccc2)cc1C.
What is the InChIKey of 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is NYLZFFQJOKKQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-15-9-10-19(13-16(15)2)17(3)21-20(22)11-12-23-14-18-7-5-4-6-8-18/h4-10,13,17H,11-12,14H2,1-3H3,(H,21,22).
What are the key properties of 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide?
3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 327.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 132651265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).