2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone

C14H14N4OS — CID 3525067

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CSc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C14H14N4OS/c1-9-7-10(2)18(17-9)13(19)8-20-14-15-11-5-3-4-6-12(11)16-14/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyCRDWRPYGYXXAPR-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.81
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 3525067) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID3525067
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CSc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C14H14N4OS/c1-9-7-10(2)18(17-9)13(19)8-20-14-15-11-5-3-4-6-12(11)16-14/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyCRDWRPYGYXXAPR-UHFFFAOYSA-N
XLogP2.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 18201005
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 39758056
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 1282459
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 747420
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 6459655
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 1019067
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 2436081
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
CID 2828877
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3-chlorophenyl)ethanone
CID 43218263
2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 14947189

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 3525067) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(C(=O)CSc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is CRDWRPYGYXXAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-7-10(2)18(17-9)13(19)8-20-14-15-11-5-3-4-6-12(11)16-14/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 286.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 3525067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).