N-but-3-ynyl-3-phenylsulfanylpropanamide

C13H15NOS — CID 90537944

IUPACN-but-3-ynyl-3-phenylsulfanylpropanamide
SMILESC#CCCNC(=O)CCSc1ccccc1
InChIInChI=1S/C13H15NOS/c1-2-3-10-14-13(15)9-11-16-12-7-5-4-6-8-12/h1,4-8H,3,9-11H2,(H,14,15)
InChIKeyIQXBNPNJUZKUET-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.31
Rot. Bonds6

About N-but-3-ynyl-3-phenylsulfanylpropanamide

N-but-3-ynyl-3-phenylsulfanylpropanamide (PubChem CID 90537944) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is N-but-3-ynyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-but-3-ynyl-3-phenylsulfanylpropanamide
PubChem CID90537944
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC NameN-but-3-ynyl-3-phenylsulfanylpropanamide
SMILESC#CCCNC(=O)CCSc1ccccc1
InChIInChI=1S/C13H15NOS/c1-2-3-10-14-13(15)9-11-16-12-7-5-4-6-8-12/h1,4-8H,3,9-11H2,(H,14,15)
InChIKeyIQXBNPNJUZKUET-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-but-3-ynyl-3-phenylsulfanylpropanamide 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

4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-but-3-ynyl-4-oxo-4-phenylbutanamide
CID 90537846
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
N-[2-(2-fluorophenyl)ethyl]-3-phenylsulfanylpropanamide
CID 78792083
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78786041
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-but-3-ynyl-3-phenylsulfanylpropanamide (CID 90537944) is N-but-3-ynyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-but-3-ynyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-but-3-ynyl-3-phenylsulfanylpropanamide is C#CCCNC(=O)CCSc1ccccc1.
What is the InChIKey of N-but-3-ynyl-3-phenylsulfanylpropanamide?
The InChIKey is IQXBNPNJUZKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-2-3-10-14-13(15)9-11-16-12-7-5-4-6-8-12/h1,4-8H,3,9-11H2,(H,14,15).
What are the key properties of N-but-3-ynyl-3-phenylsulfanylpropanamide?
N-but-3-ynyl-3-phenylsulfanylpropanamide has a molecular weight of 233.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 90537944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).