6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione

C12H11ClN4S — CID 114251188

IUPAC6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione
SMILESCCn1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)n1
InChIInChI=1S/C12H11ClN4S/c1-2-16-6-5-11(15-16)17-10-4-3-8(13)7-9(10)14-12(17)18/h3-7H,2H2,1H3,(H,14,18)
InChIKeyFDNGTDCSQDMTCG-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.56
Rot. Bonds2

About 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione

6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione (PubChem CID 114251188) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione
PubChem CID114251188
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione
SMILESCCn1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)n1
InChIInChI=1S/C12H11ClN4S/c1-2-16-6-5-11(15-16)17-10-4-3-8(13)7-9(10)14-12(17)18/h3-7H,2H2,1H3,(H,14,18)
InChIKeyFDNGTDCSQDMTCG-UHFFFAOYSA-N
XLogP3.56
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.56
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

6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 79778311
3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 114251193
3-(1-ethylpyrazol-3-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 114251189
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114251236
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
6-chloro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328854
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione (CID 114251188) is 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione is CCn1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)n1.
What is the InChIKey of 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is FDNGTDCSQDMTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-2-16-6-5-11(15-16)17-10-4-3-8(13)7-9(10)14-12(17)18/h3-7H,2H2,1H3,(H,14,18).
What are the key properties of 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione?
6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 278.77 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114251188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).