3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione

C23H18N4S — CID 8024255

IUPAC3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C23H18N4S/c1-16-11-13-18(14-12-16)27-22(15-20(25-27)17-7-3-2-4-8-17)26-21-10-6-5-9-19(21)24-23(26)28/h2-15H,1H3,(H,24,28)
InChIKeyNPYZLBBYJLEUOW-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.85
Rot. Bonds3

About 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione

3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione (PubChem CID 8024255) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione
PubChem CID8024255
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC Name3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C23H18N4S/c1-16-11-13-18(14-12-16)27-22(15-20(25-27)17-7-3-2-4-8-17)26-21-10-6-5-9-19(21)24-23(26)28/h2-15H,1H3,(H,24,28)
InChIKeyNPYZLBBYJLEUOW-UHFFFAOYSA-N
XLogP5.85
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]phenyl]carbazole
CID 59499994
1-(1,3-diphenylpyrazol-5-yl)-2-phenylbenzimidazole
CID 2834406
3-(3,5-dimethylphenyl)-9-[4-(3,5-diphenylpyrazol-1-yl)phenyl]carbazole
CID 59499912
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
CID 107575750
9-[4-[2-[2-[4-[3-phenyl-5-(2-phenylphenyl)pyrazol-1-yl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501204
3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15133897
9-[4-[2-[2-[4-[3,5-bis(4-phenylphenyl)pyrazol-1-yl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501257
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-methyl-N-phenylaniline
CID 59499972
3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
CID 82088501
4-methylidene-1-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]pyrrolidin-2-one
CID 101428663
1-(4-methylphenyl)-3H-imidazo[4,5-c]quinoline-2-thione
CID 103964184
N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline
CID 59501229

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione (CID 8024255) is 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione is Cc1ccc(-n2nc(-c3ccccc3)cc2-n2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione?
The InChIKey is NPYZLBBYJLEUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c1-16-11-13-18(14-12-16)27-22(15-20(25-27)17-7-3-2-4-8-17)26-21-10-6-5-9-19(21)24-23(26)28/h2-15H,1H3,(H,24,28).
What are the key properties of 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione?
3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione has a molecular weight of 382.49 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 8024255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).