2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide

C13H15NOS — CID 26579620

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C13H15NOS/c1-4-7-14-13(15)9-16-12-6-5-10(2)11(3)8-12/h1,5-6,8H,7,9H2,2-3H3,(H,14,15)
InChIKeyLHKNKQZJTPOQNE-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.14
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide

2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide (PubChem CID 26579620) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
PubChem CID26579620
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C13H15NOS/c1-4-7-14-13(15)9-16-12-6-5-10(2)11(3)8-12/h1,5-6,8H,7,9H2,2-3H3,(H,14,15)
InChIKeyLHKNKQZJTPOQNE-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide 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-(4-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26570912
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79141742
2-(3-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 78924791
2-[3-(aminomethyl)phenyl]sulfanyl-N-prop-2-ynylacetamide
CID 66353280
2-(3,4-dimethylphenyl)sulfanyl-N-piperidin-1-ylacetamide
CID 9271687
2-(3,4-dimethylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 8633805
N-(butylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8787700
2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 26579562
N-(2-chlorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708525
1,2-dimethyl-4-prop-2-ynylsulfanylbenzene
CID 60643814
N-(3,5-difluorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 36553979

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide (CID 26579620) is 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide?
The InChIKey is LHKNKQZJTPOQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-4-7-14-13(15)9-16-12-6-5-10(2)11(3)8-12/h1,5-6,8H,7,9H2,2-3H3,(H,14,15).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide?
2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide has a molecular weight of 233.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 26579620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).