4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione

C18H17ClN2S — CID 4961579

IUPAC4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione
SMILESCC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S
InChIInChI=1S/C18H17ClN2S/c1-12(2)15-5-3-4-6-16(15)21-17(11-20-18(21)22)13-7-9-14(19)10-8-13/h3-12H,1-2H3,(H,20,22)
InChIKeyXYMUSFYKWBWAJT-UHFFFAOYSA-N
MW328.87 g/mol
LogP5.98
Rot. Bonds3

About 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione

4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione (PubChem CID 4961579) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione
PubChem CID4961579
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione
SMILESCC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S
InChIInChI=1S/C18H17ClN2S/c1-12(2)15-5-3-4-6-16(15)21-17(11-20-18(21)22)13-7-9-14(19)10-8-13/h3-12H,1-2H3,(H,20,22)
InChIKeyXYMUSFYKWBWAJT-UHFFFAOYSA-N
XLogP5.98
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.87
LogP ≤ 55.98
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)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione (CID 4961579) is 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione is CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione?
The InChIKey is XYMUSFYKWBWAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-12(2)15-5-3-4-6-16(15)21-17(11-20-18(21)22)13-7-9-14(19)10-8-13/h3-12H,1-2H3,(H,20,22).
What are the key properties of 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione?
4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione has a molecular weight of 328.87 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4961579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).