7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione

C15H16N4OS — CID 106896817

IUPAC7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCCCOc1cccc2c1[nH]c(=S)n2Cc1cccnn1
InChIInChI=1S/C15H16N4OS/c1-2-9-20-13-7-3-6-12-14(13)17-15(21)19(12)10-11-5-4-8-16-18-11/h3-8H,2,9-10H2,1H3,(H,17,21)
InChIKeyHFZPUMHLJQDAHU-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.33
Rot. Bonds5

About 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione

7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 106896817) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID106896817
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCCCOc1cccc2c1[nH]c(=S)n2Cc1cccnn1
InChIInChI=1S/C15H16N4OS/c1-2-9-20-13-7-3-6-12-14(13)17-15(21)19(12)10-11-5-4-8-16-18-11/h3-8H,2,9-10H2,1H3,(H,17,21)
InChIKeyHFZPUMHLJQDAHU-UHFFFAOYSA-N
XLogP3.33
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.33
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

3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
CID 103462820
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
3-benzyl-7-propoxy-1H-benzimidazol-2-one
CID 91806779
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione
CID 106897316
3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 106374780
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
5,6-dimethyl-3-(pyridazin-3-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106896934
3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113393505

Frequently Asked Questions

What is the IUPAC name of 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione (CID 106896817) is 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione is CCCOc1cccc2c1[nH]c(=S)n2Cc1cccnn1.
What is the InChIKey of 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is HFZPUMHLJQDAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-2-9-20-13-7-3-6-12-14(13)17-15(21)19(12)10-11-5-4-8-16-18-11/h3-8H,2,9-10H2,1H3,(H,17,21).
What are the key properties of 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione?
7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 300.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106896817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).