2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide

C15H16ClN3OS — CID 4779876

IUPAC2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(N)=O
InChIInChI=1S/C15H16ClN3OS/c1-3-8-19-13(11-4-6-12(16)7-5-11)9-18-15(19)21-10(2)14(17)20/h3-7,9-10H,1,8H2,2H3,(H2,17,20)
InChIKeyCXKYLFJHSQRVJV-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.36
Rot. Bonds6

About 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide

2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide (PubChem CID 4779876) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
PubChem CID4779876
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(N)=O
InChIInChI=1S/C15H16ClN3OS/c1-3-8-19-13(11-4-6-12(16)7-5-11)9-18-15(19)21-10(2)14(17)20/h3-7,9-10H,1,8H2,2H3,(H2,17,20)
InChIKeyCXKYLFJHSQRVJV-UHFFFAOYSA-N
XLogP3.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
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-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide (CID 4779876) is 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide is C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(N)=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is CXKYLFJHSQRVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-3-8-19-13(11-4-6-12(16)7-5-11)9-18-15(19)21-10(2)14(17)20/h3-7,9-10H,1,8H2,2H3,(H2,17,20).
What are the key properties of 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide?
2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 321.83 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 4779876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).