4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione

C12H11ClN4S — CID 114253725

IUPAC4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3cccc(Cl)c32)nn1C
InChIInChI=1S/C12H11ClN4S/c1-7-6-10(15-16(7)2)17-11-8(13)4-3-5-9(11)14-12(17)18/h3-6H,1-2H3,(H,14,18)
InChIKeyKLKIGLITXPOCTB-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.38
Rot. Bonds1

About 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione

4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione (PubChem CID 114253725) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione
PubChem CID114253725
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3cccc(Cl)c32)nn1C
InChIInChI=1S/C12H11ClN4S/c1-7-6-10(15-16(7)2)17-11-8(13)4-3-5-9(11)14-12(17)18/h3-6H,1-2H3,(H,14,18)
InChIKeyKLKIGLITXPOCTB-UHFFFAOYSA-N
XLogP3.38
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.38
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

4-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 63545848
3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 103480576
4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873820
4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 107636879
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450
3-(4-bromo-2-fluorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 43660527
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 43660421
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
CID 63546935
6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297411

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione (CID 114253725) is 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione is Cc1cc(-n2c(=S)[nH]c3cccc(Cl)c32)nn1C.
What is the InChIKey of 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is KLKIGLITXPOCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-7-6-10(15-16(7)2)17-11-8(13)4-3-5-9(11)14-12(17)18/h3-6H,1-2H3,(H,14,18).
What are the key properties of 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 278.77 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114253725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).