5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione

C17H17ClN4OS — CID 135612623

IUPAC5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione
SMILESCC(C)Cn1c(O)c(/C=C2\C=NN=C2c2ccc(Cl)cc2)[nH]c1=S
InChIInChI=1S/C17H17ClN4OS/c1-10(2)9-22-16(23)14(20-17(22)24)7-12-8-19-21-15(12)11-3-5-13(18)6-4-11/h3-8,10,23H,9H2,1-2H3,(H,20,24)/b12-7+
InChIKeyKYQIHHUTBVGMIV-KPKJPENVSA-N
MW360.87 g/mol
LogP4.43
Rot. Bonds4

About 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione

5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione (PubChem CID 135612623) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione
PubChem CID135612623
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione
SMILESCC(C)Cn1c(O)c(/C=C2\C=NN=C2c2ccc(Cl)cc2)[nH]c1=S
InChIInChI=1S/C17H17ClN4OS/c1-10(2)9-22-16(23)14(20-17(22)24)7-12-8-19-21-15(12)11-3-5-13(18)6-4-11/h3-8,10,23H,9H2,1-2H3,(H,20,24)/b12-7+
InChIKeyKYQIHHUTBVGMIV-KPKJPENVSA-N
XLogP4.43
TPSA65.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione (CID 135612623) is 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione is CC(C)Cn1c(O)c(/C=C2\C=NN=C2c2ccc(Cl)cc2)[nH]c1=S.
What is the InChIKey of 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione?
The InChIKey is KYQIHHUTBVGMIV-KPKJPENVSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-10(2)9-22-16(23)14(20-17(22)24)7-12-8-19-21-15(12)11-3-5-13(18)6-4-11/h3-8,10,23H,9H2,1-2H3,(H,20,24)/b12-7+.
What are the key properties of 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione?
5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione has a molecular weight of 360.87 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[3-(4-chlorophenyl)pyrazol-4-ylidene]methyl]-4-hydroxy-3-(2-methylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 135612623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).