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

C20H25NOS2 — CID 2205503

IUPACN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NCCSCc2ccccc2C)cc1
InChIInChI=1S/C20H25NOS2/c1-16-7-9-19(10-8-16)24-13-11-20(22)21-12-14-23-15-18-6-4-3-5-17(18)2/h3-10H,11-15H2,1-2H3,(H,21,22)
InChIKeyRMPQMISLVWLPCK-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.84
Rot. Bonds9

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

N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 2205503) has the molecular formula C20H25NOS2 and a molecular weight of 359.56 g/mol. Its IUPAC name is N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID2205503
Molecular FormulaC20H25NOS2
Molecular Weight359.56 g/mol
Exact Mass359.14
IUPAC NameN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NCCSCc2ccccc2C)cc1
InChIInChI=1S/C20H25NOS2/c1-16-7-9-19(10-8-16)24-13-11-20(22)21-12-14-23-15-18-6-4-3-5-17(18)2/h3-10H,11-15H2,1-2H3,(H,21,22)
InChIKeyRMPQMISLVWLPCK-UHFFFAOYSA-N
XLogP4.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.84
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-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide (CID 2205503) is N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)NCCSCc2ccccc2C)cc1.
What is the InChIKey of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is RMPQMISLVWLPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS2/c1-16-7-9-19(10-8-16)24-13-11-20(22)21-12-14-23-15-18-6-4-3-5-17(18)2/h3-10H,11-15H2,1-2H3,(H,21,22).
What are the key properties of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 359.56 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 2205503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).