2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole

C19H18N2S — CID 102517224

IUPAC2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
SMILESC=CCn1c(SC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H18N2S/c1-3-14-21-18(16-12-8-5-9-13-16)17(20-19(21)22-2)15-10-6-4-7-11-15/h3-13H,1,14H2,2H3
InChIKeyNKIRPOQKYKIXDC-UHFFFAOYSA-N
MW306.43 g/mol
LogP5.12
Rot. Bonds5

About 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole

2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole (PubChem CID 102517224) has the molecular formula C19H18N2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole.

Molecular Properties

Compound Name2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
PubChem CID102517224
Molecular FormulaC19H18N2S
Molecular Weight306.43 g/mol
Exact Mass306.12
IUPAC Name2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
SMILESC=CCn1c(SC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H18N2S/c1-3-14-21-18(16-12-8-5-9-13-16)17(20-19(21)22-2)15-10-6-4-7-11-15/h3-13H,1,14H2,2H3
InChIKeyNKIRPOQKYKIXDC-UHFFFAOYSA-N
XLogP5.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole
CID 3843457
2-[(4-fluorophenyl)methylsulfonyl]-4,5-diphenyl-1-prop-2-enylimidazole
CID 5188272
3-phenyl-1-prop-2-enylquinoxalin-2-one
CID 67231173
5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 135402168
2-benzylsulfanyl-4,5-diphenyl-1-propylimidazole
CID 3323531
6-(4-methylphenyl)-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 132531741
3-chloro-5-methyl-2-phenyl-1-prop-2-enylpyrrole
CID 91672400
2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
CID 135514920
5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol
CID 135892873
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
CID 42725662
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole?
The IUPAC name of 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole (CID 102517224) is 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole.
What is the SMILES notation for 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole?
The canonical SMILES for 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole is C=CCn1c(SC)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole?
The InChIKey is NKIRPOQKYKIXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S/c1-3-14-21-18(16-12-8-5-9-13-16)17(20-19(21)22-2)15-10-6-4-7-11-15/h3-13H,1,14H2,2H3.
What are the key properties of 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole?
2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole has a molecular weight of 306.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole is sourced from PubChem (CID 102517224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).