3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione

C16H20N4S — CID 114537977

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCCn3nc(C)cc3C)c2c1
InChIInChI=1S/C16H20N4S/c1-11-5-6-14-15(9-11)19(16(21)17-14)7-4-8-20-13(3)10-12(2)18-20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,21)
InChIKeyGCQDWQMFYYKHPT-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.91
Rot. Bonds4

About 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione

3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione (PubChem CID 114537977) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
PubChem CID114537977
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCCn3nc(C)cc3C)c2c1
InChIInChI=1S/C16H20N4S/c1-11-5-6-14-15(9-11)19(16(21)17-14)7-4-8-20-13(3)10-12(2)18-20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,21)
InChIKeyGCQDWQMFYYKHPT-UHFFFAOYSA-N
XLogP3.91
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.91
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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114537953
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431411
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione
CID 114538956
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
CID 114617910
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78820641
4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114537939
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione (CID 114537977) is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(CCCn3nc(C)cc3C)c2c1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is GCQDWQMFYYKHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-11-5-6-14-15(9-11)19(16(21)17-14)7-4-8-20-13(3)10-12(2)18-20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,21).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione?
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 300.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 114537977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).