N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide

C18H21NOS — CID 2216480

IUPACN-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide
SMILESCc1ccccc1SCCNC(=O)CCc1ccccc1
InChIInChI=1S/C18H21NOS/c1-15-7-5-6-10-17(15)21-14-13-19-18(20)12-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,19,20)
InChIKeyGEEKCRXLZSSGSD-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.84
Rot. Bonds7

About N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide

N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide (PubChem CID 2216480) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide
PubChem CID2216480
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide
SMILESCc1ccccc1SCCNC(=O)CCc1ccccc1
InChIInChI=1S/C18H21NOS/c1-15-7-5-6-10-17(15)21-14-13-19-18(20)12-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,19,20)
InChIKeyGEEKCRXLZSSGSD-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)sulfanylethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide (CID 2216480) is N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide is Cc1ccccc1SCCNC(=O)CCc1ccccc1.
What is the InChIKey of N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide?
The InChIKey is GEEKCRXLZSSGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-15-7-5-6-10-17(15)21-14-13-19-18(20)12-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,19,20).
What are the key properties of N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide?
N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide has a molecular weight of 299.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)sulfanylethyl]-3-phenylpropanamide is sourced from PubChem (CID 2216480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).