N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide

C19H23NOS2 — CID 2281365

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide
SMILESCc1ccc(CSCCNC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C19H23NOS2/c1-16-7-9-17(10-8-16)15-22-14-12-20-19(21)11-13-23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyGEBHFAAXBXOTSH-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.53
Rot. Bonds9

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide (PubChem CID 2281365) has the molecular formula C19H23NOS2 and a molecular weight of 345.53 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide
PubChem CID2281365
Molecular FormulaC19H23NOS2
Molecular Weight345.53 g/mol
Exact Mass345.12
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide
SMILESCc1ccc(CSCCNC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C19H23NOS2/c1-16-7-9-17(10-8-16)15-22-14-12-20-19(21)11-13-23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyGEBHFAAXBXOTSH-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide (CID 2281365) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide is Cc1ccc(CSCCNC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide?
The InChIKey is GEBHFAAXBXOTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS2/c1-16-7-9-17(10-8-16)15-22-14-12-20-19(21)11-13-23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,21).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide has a molecular weight of 345.53 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2281365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).