3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide

C22H29NOS — CID 132653746

IUPAC3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
SMILESCC(NC(=O)CCSCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H29NOS/c1-17(19-10-12-20(13-11-19)22(2,3)4)23-21(24)14-15-25-16-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3,(H,23,24)
InChIKeyUGYOHZZZLJSDCB-UHFFFAOYSA-N
MW355.55 g/mol
LogP5.48
Rot. Bonds7

About 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide

3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide (PubChem CID 132653746) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
PubChem CID132653746
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC Name3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
SMILESCC(NC(=O)CCSCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H29NOS/c1-17(19-10-12-20(13-11-19)22(2,3)4)23-21(24)14-15-25-16-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3,(H,23,24)
InChIKeyUGYOHZZZLJSDCB-UHFFFAOYSA-N
XLogP5.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 55.48
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
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3-benzylsulfanyl-N-butan-2-ylpropanamide
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3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 133220086
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
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N-[1-(4-tert-butylphenyl)ethyl]-5-hydroxypentanamide
CID 79198933
3-(4-tert-butylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 38016056
N-[1-(4-tert-butylphenyl)ethyl]-3-(cyclopropylamino)propanamide
CID 60866018
1-[1-(4-tert-butylphenyl)ethyl]-3-phenylmethoxyurea
CID 60561914
S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate
CID 54240548
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 28569554
3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide
CID 46778480

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide (CID 132653746) is 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide is CC(NC(=O)CCSCc1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
The InChIKey is UGYOHZZZLJSDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS/c1-17(19-10-12-20(13-11-19)22(2,3)4)23-21(24)14-15-25-16-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3,(H,23,24).
What are the key properties of 3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide has a molecular weight of 355.55 g/mol, XLogP of 5.48, 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-(4-tert-butylphenyl)ethyl]propanamide is sourced from PubChem (CID 132653746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).