N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide

C18H21NOS2 — CID 2278814

IUPACN-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C18H21NOS2/c20-18(11-13-22-17-9-5-2-6-10-17)19-12-14-21-15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,19,20)
InChIKeyFKCWTZSUPWAYJU-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.22
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide

N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide (PubChem CID 2278814) has the molecular formula C18H21NOS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide
PubChem CID2278814
Molecular FormulaC18H21NOS2
Molecular Weight331.51 g/mol
Exact Mass331.11
IUPAC NameN-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C18H21NOS2/c20-18(11-13-22-17-9-5-2-6-10-17)19-12-14-21-15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,19,20)
InChIKeyFKCWTZSUPWAYJU-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.22
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-benzylsulfanylethyl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide (CID 2278814) is N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide?
The InChIKey is FKCWTZSUPWAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS2/c20-18(11-13-22-17-9-5-2-6-10-17)19-12-14-21-15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,19,20).
What are the key properties of N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide?
N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide has a molecular weight of 331.51 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2278814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).