N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide

C19H23NOS — CID 2205519

IUPACN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide
SMILESCc1cccc(CSCCNC(=O)CCc2ccccc2)c1
InChIInChI=1S/C19H23NOS/c1-16-6-5-9-18(14-16)15-22-13-12-20-19(21)11-10-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,20,21)
InChIKeyQWYDHZGFTUQWIJ-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.98
Rot. Bonds8

About N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide (PubChem CID 2205519) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide
PubChem CID2205519
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide
SMILESCc1cccc(CSCCNC(=O)CCc2ccccc2)c1
InChIInChI=1S/C19H23NOS/c1-16-6-5-9-18(14-16)15-22-13-12-20-19(21)11-10-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,20,21)
InChIKeyQWYDHZGFTUQWIJ-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide (CID 2205519) is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide is Cc1cccc(CSCCNC(=O)CCc2ccccc2)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide?
The InChIKey is QWYDHZGFTUQWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-16-6-5-9-18(14-16)15-22-13-12-20-19(21)11-10-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,20,21).
What are the key properties of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide?
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide has a molecular weight of 313.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 2205519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).