3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide

C19H23NO3S — CID 30825636

IUPAC3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide
SMILESCOc1cc(C)c(CSCCC(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C19H23NO3S/c1-14-11-17(22-2)18(23-3)12-15(14)13-24-10-9-19(21)20-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21)
InChIKeyJYGYXOFTIIXDGF-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.27
Rot. Bonds8

About 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide

3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide (PubChem CID 30825636) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide
PubChem CID30825636
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide
SMILESCOc1cc(C)c(CSCCC(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C19H23NO3S/c1-14-11-17(22-2)18(23-3)12-15(14)13-24-10-9-19(21)20-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21)
InChIKeyJYGYXOFTIIXDGF-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9427535
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8797304
3-(2-methoxy-5-methylphenyl)-N-phenylpropanamide
CID 154159479
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-N-phenylacetamide
CID 8968994
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
N-(3-chloro-2-methylphenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9403978
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970699
(4,5-dimethoxy-2-methylphenyl)methyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836685
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(2-methoxyphenyl)methylsulfanyl]propanamide
CID 75512143
N-cyclopentyl-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9408968

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide (CID 30825636) is 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide is COc1cc(C)c(CSCCC(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide?
The InChIKey is JYGYXOFTIIXDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-14-11-17(22-2)18(23-3)12-15(14)13-24-10-9-19(21)20-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21).
What are the key properties of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide?
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide has a molecular weight of 345.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 30825636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).