4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione

C16H12ClFN2S — CID 139676102

IUPAC4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione
SMILESCC1(c2ccc(Cl)cc2)N=C(c2ccccc2F)NC1=S
InChIInChI=1S/C16H12ClFN2S/c1-16(10-6-8-11(17)9-7-10)15(21)19-14(20-16)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,19,20,21)
InChIKeyOAKIUAOAJCXNDV-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.07
Rot. Bonds2

About 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione

4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione (PubChem CID 139676102) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione
PubChem CID139676102
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione
SMILESCC1(c2ccc(Cl)cc2)N=C(c2ccccc2F)NC1=S
InChIInChI=1S/C16H12ClFN2S/c1-16(10-6-8-11(17)9-7-10)15(21)19-14(20-16)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,19,20,21)
InChIKeyOAKIUAOAJCXNDV-UHFFFAOYSA-N
XLogP4.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione (CID 139676102) is 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione is CC1(c2ccc(Cl)cc2)N=C(c2ccccc2F)NC1=S.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione?
The InChIKey is OAKIUAOAJCXNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c1-16(10-6-8-11(17)9-7-10)15(21)19-14(20-16)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,19,20,21).
What are the key properties of 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione?
4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione has a molecular weight of 318.80 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione is sourced from PubChem (CID 139676102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).