3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide

C21H27NOS — CID 133220086

IUPAC3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c(C(C)NC(=O)CCSCc2ccccc2)cc1C
InChIInChI=1S/C21H27NOS/c1-15-12-17(3)20(13-16(15)2)18(4)22-21(23)10-11-24-14-19-8-6-5-7-9-19/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,22,23)
InChIKeyNTXJCEQUCMBLLA-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.11
Rot. Bonds7

About 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide

3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide (PubChem CID 133220086) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
PubChem CID133220086
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c(C(C)NC(=O)CCSCc2ccccc2)cc1C
InChIInChI=1S/C21H27NOS/c1-15-12-17(3)20(13-16(15)2)18(4)22-21(23)10-11-24-14-19-8-6-5-7-9-19/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,22,23)
InChIKeyNTXJCEQUCMBLLA-UHFFFAOYSA-N
XLogP5.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.11
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

3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651265
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
CID 42889731
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92675402
2-phenoxy-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30402629
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220345
3-[4-(benzylsulfamoyl)phenyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 43906454
3-benzylsulfanyl-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]propanamide
CID 118775335
N-[1-(2,5-dimethylphenyl)ethyl]-3-phenylpropanamide
CID 17327195
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401307
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide (CID 133220086) is 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide is Cc1cc(C)c(C(C)NC(=O)CCSCc2ccccc2)cc1C.
What is the InChIKey of 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The InChIKey is NTXJCEQUCMBLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-15-12-17(3)20(13-16(15)2)18(4)22-21(23)10-11-24-14-19-8-6-5-7-9-19/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,22,23).
What are the key properties of 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide?
3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide has a molecular weight of 341.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 133220086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).