2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide

C15H21NO2S — CID 66354927

IUPAC2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1cccc(C=O)c1
InChIInChI=1S/C15H21NO2S/c1-11(2)7-8-16-15(18)12(3)19-14-6-4-5-13(9-14)10-17/h4-6,9-12H,7-8H2,1-3H3,(H,16,18)
InChIKeyCNWRINFWBITSLG-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.14
Rot. Bonds7

About 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide

2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 66354927) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID66354927
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1cccc(C=O)c1
InChIInChI=1S/C15H21NO2S/c1-11(2)7-8-16-15(18)12(3)19-14-6-4-5-13(9-14)10-17/h4-6,9-12H,7-8H2,1-3H3,(H,16,18)
InChIKeyCNWRINFWBITSLG-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
CID 66347435
2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 66356400
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79140731
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(2-methylpropyl)propanamide
CID 64663321
N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 47144603
(2R)-2-(3-methoxyphenyl)sulfanyl-N-propylpropanamide
CID 94809014
3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde
CID 66354077
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
CID 79134025

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide (CID 66354927) is 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)Sc1cccc(C=O)c1.
What is the InChIKey of 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is CNWRINFWBITSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11(2)7-8-16-15(18)12(3)19-14-6-4-5-13(9-14)10-17/h4-6,9-12H,7-8H2,1-3H3,(H,16,18).
What are the key properties of 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide?
2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 279.40 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 66354927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).