3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide

C19H23NOS — CID 4615289

IUPAC3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1ccccc1CSCCC(=O)NCCc1ccccc1
InChIInChI=1S/C19H23NOS/c1-16-7-5-6-10-18(16)15-22-14-12-19(21)20-13-11-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyKUBITJFGQPJJTG-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.98
Rot. Bonds8

About 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide

3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 4615289) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID4615289
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1ccccc1CSCCC(=O)NCCc1ccccc1
InChIInChI=1S/C19H23NOS/c1-16-7-5-6-10-18(16)15-22-14-12-19(21)20-13-11-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyKUBITJFGQPJJTG-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.98
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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Related Compounds

6-Phenylthiomorpholin-3-one
CID 20242416
N-benzyl-2-[(4-methylphenyl)sulfanyl]acetamide
CID 846551
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
Propanamide, 3,3'-thiobis[N-(phenylmethyl)-
CID 562133
N-(3,3-diphenylpropyl)acetamide
CID 5151463
2-(benzylthio)-N-(4-methylbenzyl)acetamide
CID 817430
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
3-(benzylsulfonyl)-N-(2-phenylethyl)propanamide
CID 2228178
N-(2-phenylethyl)-2-(phenylthio)propanamide
CID 2889783
2-[(4-fluorobenzyl)thio]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 3324373

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (CID 4615289) is 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is Cc1ccccc1CSCCC(=O)NCCc1ccccc1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is KUBITJFGQPJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-16-7-5-6-10-18(16)15-22-14-12-19(21)20-13-11-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,20,21).
What are the key properties of 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 313.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 4615289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).