3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide

C16H23NOS — CID 115628128

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
SMILESC/C=C/CCNC(=O)CCSc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NOS/c1-4-5-6-10-17-16(18)9-11-19-15-8-7-13(2)14(3)12-15/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,18)/b5-4+
InChIKeyILRPMOFRIWJLDX-SNAWJCMRSA-N
MW277.43 g/mol
LogP3.87
Rot. Bonds7

About 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide (PubChem CID 115628128) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
PubChem CID115628128
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
SMILESC/C=C/CCNC(=O)CCSc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NOS/c1-4-5-6-10-17-16(18)9-11-19-15-8-7-13(2)14(3)12-15/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,18)/b5-4+
InChIKeyILRPMOFRIWJLDX-SNAWJCMRSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115627698
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
CID 107300545
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
3-(3,4-dimethylphenyl)sulfanyl-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65034689
3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64530017
3-(3,4-dimethylphenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120832196
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 112814079
3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 78790855
3-(3,4-dimethylphenyl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
CID 114751614
3-(4-amino-3-methylphenyl)sulfanyl-N-ethylpropanamide
CID 79148198

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide (CID 115628128) is 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide is C/C=C/CCNC(=O)CCSc1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
The InChIKey is ILRPMOFRIWJLDX-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H23NOS/c1-4-5-6-10-17-16(18)9-11-19-15-8-7-13(2)14(3)12-15/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide has a molecular weight of 277.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide is sourced from PubChem (CID 115628128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).