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

C17H21NO2S2 — CID 2210311

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C17H21NO2S2/c1-14-4-6-16(7-5-14)22-11-8-17(19)18-9-12-21-13-15-3-2-10-20-15/h2-7,10H,8-9,11-13H2,1H3,(H,18,19)
InChIKeyXCJZGCWRJSUESS-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.12
Rot. Bonds9

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

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 2210311) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID2210311
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C17H21NO2S2/c1-14-4-6-16(7-5-14)22-11-8-17(19)18-9-12-21-13-15-3-2-10-20-15/h2-7,10H,8-9,11-13H2,1H3,(H,18,19)
InChIKeyXCJZGCWRJSUESS-UHFFFAOYSA-N
XLogP4.12
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide (CID 2210311) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)NCCSCc2ccco2)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is XCJZGCWRJSUESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-14-4-6-16(7-5-14)22-11-8-17(19)18-9-12-21-13-15-3-2-10-20-15/h2-7,10H,8-9,11-13H2,1H3,(H,18,19).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 335.49 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 2210311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).