4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione

C9H14N2S — CID 106517883

IUPAC4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione
SMILESCc1c(C(C)C)n[nH]c(=S)c1C
InChIInChI=1S/C9H14N2S/c1-5(2)8-6(3)7(4)9(12)11-10-8/h5H,1-4H3,(H,11,12)
InChIKeyJLGMUXDRJFYOIL-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.88
Rot. Bonds1

About 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione

4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione (PubChem CID 106517883) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione.

Molecular Properties

Compound Name4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione
PubChem CID106517883
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione
SMILESCc1c(C(C)C)n[nH]c(=S)c1C
InChIInChI=1S/C9H14N2S/c1-5(2)8-6(3)7(4)9(12)11-10-8/h5H,1-4H3,(H,11,12)
InChIKeyJLGMUXDRJFYOIL-UHFFFAOYSA-N
XLogP2.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-propan-2-yl-1H-pyrazine-2-thione
CID 106517899
4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
CID 121212794
1-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)ethanone
CID 10749582
2,3,4,5-tetramethyl-6-propan-2-ylpyridine
CID 21340844
4-(methoxymethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
CID 89087640
3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione
CID 106515408
4-methyl-5-propan-2-yl-1H-pyrazol-3-amine
CID 15187834
2,3,5-trimethyl-4,6-di(propan-2-yl)pyridine
CID 58935885
4,5-dimethyl-3,6-di(propan-2-yl)pyridazine;1,4-di(propan-2-yl)benzene
CID 160536856
3-propan-2-yl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 83845508
2,5-dimethyl-3,6-di(propan-2-yl)pyrazine;1,2,4,5-tetramethyl-3,6-di(propan-2-yl)benzene;bis(2,4,5-trimethyl-3,6-di(propan-2-yl)pyridine);tetrakis(yttrium)
CID 161444626
3,6-di(propan-2-yl)-1H-pyrazine-2-thione
CID 12957658

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione?
The IUPAC name of 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione (CID 106517883) is 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione.
What is the SMILES notation for 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione?
The canonical SMILES for 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione is Cc1c(C(C)C)n[nH]c(=S)c1C.
What is the InChIKey of 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione?
The InChIKey is JLGMUXDRJFYOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-5(2)8-6(3)7(4)9(12)11-10-8/h5H,1-4H3,(H,11,12).
What are the key properties of 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione?
4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione has a molecular weight of 182.29 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-propan-2-yl-1H-pyridazine-6-thione is sourced from PubChem (CID 106517883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).