N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide

C18H21NOS2 — CID 2899613

IUPACN-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C18H21NOS2/c1-15-7-9-17(10-8-15)22-14-18(20)19-11-12-21-13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,20)
InChIKeyLUJUFQDQACYSAQ-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.14
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide

N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 2899613) has the molecular formula C18H21NOS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID2899613
Molecular FormulaC18H21NOS2
Molecular Weight331.51 g/mol
Exact Mass331.11
IUPAC NameN-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C18H21NOS2/c1-15-7-9-17(10-8-15)22-14-18(20)19-11-12-21-13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,20)
InChIKeyLUJUFQDQACYSAQ-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.14
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)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide (CID 2899613) is N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NCCSCc2ccccc2)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is LUJUFQDQACYSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS2/c1-15-7-9-17(10-8-15)22-14-18(20)19-11-12-21-13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,20).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide?
N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 331.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 2899613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).