3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide

C18H21NO2S — CID 8797304

IUPAC3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)CCSCc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-14-8-9-17(21-2)16(12-14)19-18(20)10-11-22-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyARJAHONQJJHDML-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.27
Rot. Bonds7

About 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide

3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 8797304) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID8797304
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)CCSCc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-14-8-9-17(21-2)16(12-14)19-18(20)10-11-22-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyARJAHONQJJHDML-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1287791
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
N-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]benzamide
CID 9098271
2-(benzylcarbamoylamino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 24559532
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
1-(2-methoxy-5-methylphenyl)-3-[(2-phenylacetyl)amino]urea
CID 4516972
3-(3,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684730
1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide (CID 8797304) is 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is ARJAHONQJJHDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-8-9-17(21-2)16(12-14)19-18(20)10-11-22-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20).
What are the key properties of 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 315.44 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 8797304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).