3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide

C18H21NOS — CID 8797847

IUPAC3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCSCc2ccccc2)c1
InChIInChI=1S/C18H21NOS/c1-14-8-9-15(2)17(12-14)19-18(20)10-11-21-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyNUMUHSHNRZJODR-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.57
Rot. Bonds6

About 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide

3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide (PubChem CID 8797847) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
PubChem CID8797847
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCSCc2ccccc2)c1
InChIInChI=1S/C18H21NOS/c1-14-8-9-15(2)17(12-14)19-18(20)10-11-21-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyNUMUHSHNRZJODR-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.57
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-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8797304
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
N-(2-aminophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 62771444
3-[benzyl(methyl)amino]-N-(2,5-dimethylphenyl)propanamide;oxalic acid
CID 171154393
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
benzyl-[2-(2,5-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 8541334
N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
CID 30053679
3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100556333
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92675402
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide (CID 8797847) is 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCSCc2ccccc2)c1.
What is the InChIKey of 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is NUMUHSHNRZJODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-14-8-9-15(2)17(12-14)19-18(20)10-11-21-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20).
What are the key properties of 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide?
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 299.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 8797847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).