3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide

C24H25NOS — CID 92675402

IUPAC3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
SMILESCc1ccc([C@@H](NC(=O)CCSCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25NOS/c1-19-12-14-22(15-13-19)24(21-10-6-3-7-11-21)25-23(26)16-17-27-18-20-8-4-2-5-9-20/h2-15,24H,16-18H2,1H3,(H,25,26)/t24-/m0/s1
InChIKeyMQSJPBCETDIOAG-DEOSSOPVSA-N
MW375.54 g/mol
LogP5.52
Rot. Bonds8

About 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide

3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide (PubChem CID 92675402) has the molecular formula C24H25NOS and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
PubChem CID92675402
Molecular FormulaC24H25NOS
Molecular Weight375.54 g/mol
Exact Mass375.17
IUPAC Name3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
SMILESCc1ccc([C@@H](NC(=O)CCSCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25NOS/c1-19-12-14-22(15-13-19)24(21-10-6-3-7-11-21)25-23(26)16-17-27-18-20-8-4-2-5-9-20/h2-15,24H,16-18H2,1H3,(H,25,26)/t24-/m0/s1
InChIKeyMQSJPBCETDIOAG-DEOSSOPVSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.52
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

2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
N-[(4-methylphenyl)-phenylmethyl]-3-phenylsulfanylpropanamide
CID 16549377
3-(4-methylphenyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28578275
N-[(4-methylphenyl)-phenylmethyl]-3-phenylmethoxypropanamide
CID 60546055
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651265
(2S)-2-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 38003625
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
3-(3,4-dimethylphenyl)-N-[(4-methylphenyl)-phenylmethyl]propanamide
CID 133186877
3-(4-methoxyphenyl)-N-[(4-methylphenyl)-phenylmethyl]propanamide
CID 133220674
3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 133220086
2-benzylsulfanyl-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 93487345

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide (CID 92675402) is 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide is Cc1ccc([C@@H](NC(=O)CCSCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
The InChIKey is MQSJPBCETDIOAG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25NOS/c1-19-12-14-22(15-13-19)24(21-10-6-3-7-11-21)25-23(26)16-17-27-18-20-8-4-2-5-9-20/h2-15,24H,16-18H2,1H3,(H,25,26)/t24-/m0/s1.
What are the key properties of 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide has a molecular weight of 375.54 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide is sourced from PubChem (CID 92675402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).