3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione

C14H12N4S — CID 13362316

IUPAC3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione
SMILESCc1cc(=S)[nH]nc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H12N4S/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-9H,1H3,(H,16,19)
InChIKeyZQURFUKFLPIEGY-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.30
Rot. Bonds2

About 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione

3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione (PubChem CID 13362316) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione
PubChem CID13362316
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione
SMILESCc1cc(=S)[nH]nc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H12N4S/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-9H,1H3,(H,16,19)
InChIKeyZQURFUKFLPIEGY-UHFFFAOYSA-N
XLogP3.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione?
The IUPAC name of 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione (CID 13362316) is 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione.
What is the SMILES notation for 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione?
The canonical SMILES for 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione is Cc1cc(=S)[nH]nc1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione?
The InChIKey is ZQURFUKFLPIEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-9H,1H3,(H,16,19).
What are the key properties of 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione?
3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione has a molecular weight of 268.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylphenyl)-4-methyl-1H-pyridazine-6-thione is sourced from PubChem (CID 13362316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).