N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide

C12H13NOS — CID 87534606

IUPACN-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide
SMILESC#CCNC(=O)CCc1ccccc1S
InChIInChI=1S/C12H13NOS/c1-2-9-13-12(14)8-7-10-5-3-4-6-11(10)15/h1,3-6,15H,7-9H2,(H,13,14)
InChIKeyDAVCDQQOIMXAJR-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.66
Rot. Bonds4

About N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide

N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide (PubChem CID 87534606) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide.

Molecular Properties

Compound NameN-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide
PubChem CID87534606
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC NameN-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide
SMILESC#CCNC(=O)CCc1ccccc1S
InChIInChI=1S/C12H13NOS/c1-2-9-13-12(14)8-7-10-5-3-4-6-11(10)15/h1,3-6,15H,7-9H2,(H,13,14)
InChIKeyDAVCDQQOIMXAJR-UHFFFAOYSA-N
XLogP1.66
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
2-(2-aminophenyl)-N-prop-2-ynylacetamide
CID 61118028
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
3,3-diphenyl-N-prop-2-ynylpropanamide
CID 30600997
2-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 22262718
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide
CID 155926267
3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
CID 49206881
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide
CID 78815263
3-(4-bromophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 75512525

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide?
The IUPAC name of N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide (CID 87534606) is N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide.
What is the SMILES notation for N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide?
The canonical SMILES for N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide is C#CCNC(=O)CCc1ccccc1S.
What is the InChIKey of N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide?
The InChIKey is DAVCDQQOIMXAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-2-9-13-12(14)8-7-10-5-3-4-6-11(10)15/h1,3-6,15H,7-9H2,(H,13,14).
What are the key properties of N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide?
N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide has a molecular weight of 219.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-3-(2-sulfanylphenyl)propanamide is sourced from PubChem (CID 87534606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).