2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide

C17H21N3OS — CID 50960419

IUPAC2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide
SMILESC=CCN(CCSc1ccccc1)C(=O)C(C)n1ccnc1
InChIInChI=1S/C17H21N3OS/c1-3-10-19(12-13-22-16-7-5-4-6-8-16)17(21)15(2)20-11-9-18-14-20/h3-9,11,14-15H,1,10,12-13H2,2H3
InChIKeyUHZSUJRZURLWNX-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.25
Rot. Bonds8

About 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide

2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide (PubChem CID 50960419) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide
PubChem CID50960419
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide
SMILESC=CCN(CCSc1ccccc1)C(=O)C(C)n1ccnc1
InChIInChI=1S/C17H21N3OS/c1-3-10-19(12-13-22-16-7-5-4-6-8-16)17(21)15(2)20-11-9-18-14-20/h3-9,11,14-15H,1,10,12-13H2,2H3
InChIKeyUHZSUJRZURLWNX-UHFFFAOYSA-N
XLogP3.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide?
The IUPAC name of 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide (CID 50960419) is 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide is C=CCN(CCSc1ccccc1)C(=O)C(C)n1ccnc1.
What is the InChIKey of 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide?
The InChIKey is UHZSUJRZURLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-10-19(12-13-22-16-7-5-4-6-8-16)17(21)15(2)20-11-9-18-14-20/h3-9,11,14-15H,1,10,12-13H2,2H3.
What are the key properties of 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide?
2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide has a molecular weight of 315.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-(2-phenylsulfanylethyl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 50960419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).