5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione

C14H16N4O2S — CID 83006080

IUPAC5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(Cc3cnn(C)c3)c2cc1OC
InChIInChI=1S/C14H16N4O2S/c1-17-7-9(6-15-17)8-18-11-5-13(20-3)12(19-2)4-10(11)16-14(18)21/h4-7H,8H2,1-3H3,(H,16,21)
InChIKeyPSJFAZILGLPILN-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.50
Rot. Bonds4

About 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione

5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 83006080) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID83006080
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(Cc3cnn(C)c3)c2cc1OC
InChIInChI=1S/C14H16N4O2S/c1-17-7-9(6-15-17)8-18-11-5-13(20-3)12(19-2)4-10(11)16-14(18)21/h4-7H,8H2,1-3H3,(H,16,21)
InChIKeyPSJFAZILGLPILN-UHFFFAOYSA-N
XLogP2.50
TPSA57.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 62376136
5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
CID 83008124
5-methoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321867
5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106374767
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008809
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83006093
5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 83003033
1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299754
6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3251158
6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 63599798

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 83006080) is 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(Cc3cnn(C)c3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is PSJFAZILGLPILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-17-7-9(6-15-17)8-18-11-5-13(20-3)12(19-2)4-10(11)16-14(18)21/h4-7H,8H2,1-3H3,(H,16,21).
What are the key properties of 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 304.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 83006080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).