3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione

C14H16N4OS — CID 107463881

IUPAC3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCCc1nn(C)cc1-n1c(=S)[nH]c2ccc(OC)cc21
InChIInChI=1S/C14H16N4OS/c1-4-10-13(8-17(2)16-10)18-12-7-9(19-3)5-6-11(12)15-14(18)20/h5-8H,4H2,1-3H3,(H,15,20)
InChIKeyWSPXDPQWZKEHHX-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.99
Rot. Bonds3

About 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione

3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 107463881) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione
PubChem CID107463881
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCCc1nn(C)cc1-n1c(=S)[nH]c2ccc(OC)cc21
InChIInChI=1S/C14H16N4OS/c1-4-10-13(8-17(2)16-10)18-12-7-9(19-3)5-6-11(12)15-14(18)20/h5-8H,4H2,1-3H3,(H,15,20)
InChIKeyWSPXDPQWZKEHHX-UHFFFAOYSA-N
XLogP2.99
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxybenzimidazol-2-amine
CID 107463924
5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873431
5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689043
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 82801636
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714626
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 107613867
3-(2-chloro-4,6-difluorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 83074466
3-ethyl-4-(4-methoxyphenyl)-1-methylpyrazole
CID 70834828
6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088419
N-[(2,5-dimethoxyphenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909000

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione (CID 107463881) is 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione is CCc1nn(C)cc1-n1c(=S)[nH]c2ccc(OC)cc21.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is WSPXDPQWZKEHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-4-10-13(8-17(2)16-10)18-12-7-9(19-3)5-6-11(12)15-14(18)20/h5-8H,4H2,1-3H3,(H,15,20).
What are the key properties of 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione?
3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 288.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methylpyrazol-4-yl)-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 107463881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).