4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione

C11H14N4S — CID 106897316

IUPAC4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1cccnn1
InChIInChI=1S/C11H14N4S/c1-8(2)10-6-12-11(16)15(10)7-9-4-3-5-13-14-9/h3-6,8H,7H2,1-2H3,(H,12,16)
InChIKeyXKXYLXJPTLMATJ-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.51
Rot. Bonds3

About 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione

4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 106897316) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID106897316
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1cccnn1
InChIInChI=1S/C11H14N4S/c1-8(2)10-6-12-11(16)15(10)7-9-4-3-5-13-14-9/h3-6,8H,7H2,1-2H3,(H,12,16)
InChIKeyXKXYLXJPTLMATJ-UHFFFAOYSA-N
XLogP2.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.51
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

3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64865678
3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864535
3-[2-(dimethylamino)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863351
4-propan-2-yl-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 64863188
N-[[1-(pyridazin-3-ylmethyl)imidazol-4-yl]methyl]propan-2-amine
CID 114204577
7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106896817
3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865679
(1S)-1-[3-(pyridazin-3-ylmethyl)imidazol-4-yl]ethanamine
CID 106898402
5,6-dimethyl-3-(pyridazin-3-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106896934
4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione
CID 81339422
1-pyridazin-3-ylpropan-2-ol
CID 21265829

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione (CID 106897316) is 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1Cc1cccnn1.
What is the InChIKey of 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is XKXYLXJPTLMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8(2)10-6-12-11(16)15(10)7-9-4-3-5-13-14-9/h3-6,8H,7H2,1-2H3,(H,12,16).
What are the key properties of 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione?
4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 234.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(pyridazin-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106897316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).