4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole

C12H12N2S — CID 135037685

IUPAC4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole
SMILESC=CCc1[nH]cnc1Sc1ccccc1
InChIInChI=1S/C12H12N2S/c1-2-6-11-12(14-9-13-11)15-10-7-4-3-5-8-10/h2-5,7-9H,1,6H2,(H,13,14)
InChIKeyJGTVQIZAOQSBIQ-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.29
Rot. Bonds4

About 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole

4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole (PubChem CID 135037685) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole.

Molecular Properties

Compound Name4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole
PubChem CID135037685
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole
SMILESC=CCc1[nH]cnc1Sc1ccccc1
InChIInChI=1S/C12H12N2S/c1-2-6-11-12(14-9-13-11)15-10-7-4-3-5-8-10/h2-5,7-9H,1,6H2,(H,13,14)
InChIKeyJGTVQIZAOQSBIQ-UHFFFAOYSA-N
XLogP3.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole 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

2,3-bis(phenylsulfanyl)pyrazine
CID 86197506
(4-prop-2-enyl-1H-imidazol-5-yl)methanol
CID 70540099
2-phenylsulfanyl-3-prop-2-enylthiophene
CID 102213071
1-methyl-3-phenylsulfanyl-2-prop-2-enylindole
CID 134960351
prop-2-enylbenzene
CID 159998516
(4-phenyl-1H-imidazol-5-yl)methanethiol
CID 174434472
1H-benzimidazole;1-benzyl-3-prop-2-enylbenzene
CID 174817952
phosphane;prop-2-enylbenzene
CID 87328808
prop-2-enylbenzene;dihydrochloride
CID 174768742
CID 173215164
CID 173215164
benzene;2-prop-2-enyl-1H-imidazole
CID 67424807
2-prop-2-enylpyridine
CID 3015241

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole?
The IUPAC name of 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole (CID 135037685) is 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole.
What is the SMILES notation for 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole?
The canonical SMILES for 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole is C=CCc1[nH]cnc1Sc1ccccc1.
What is the InChIKey of 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole?
The InChIKey is JGTVQIZAOQSBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-6-11-12(14-9-13-11)15-10-7-4-3-5-8-10/h2-5,7-9H,1,6H2,(H,13,14).
What are the key properties of 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole?
4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole has a molecular weight of 216.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-5-prop-2-enyl-1H-imidazole is sourced from PubChem (CID 135037685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).