3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione

C15H18N4OS — CID 50743559

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione
SMILESCOc1ccccc1N1CCN(c2ccc(=S)[nH]n2)CC1
InChIInChI=1S/C15H18N4OS/c1-20-13-5-3-2-4-12(13)18-8-10-19(11-9-18)14-6-7-15(21)17-16-14/h2-7H,8-11H2,1H3,(H,17,21)
InChIKeyQEMRPFAEFFZCTM-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.47
Rot. Bonds3

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione

3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione (PubChem CID 50743559) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione
PubChem CID50743559
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione
SMILESCOc1ccccc1N1CCN(c2ccc(=S)[nH]n2)CC1
InChIInChI=1S/C15H18N4OS/c1-20-13-5-3-2-4-12(13)18-8-10-19(11-9-18)14-6-7-15(21)17-16-14/h2-7H,8-11H2,1H3,(H,17,21)
InChIKeyQEMRPFAEFFZCTM-UHFFFAOYSA-N
XLogP2.47
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.47
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

5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione
CID 23412211
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidine
CID 155823172
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
1-ethynyl-4-(2-methoxyphenyl)piperazine
CID 67760707
4-(2-methoxyphenyl)piperazine-1-carbaldehyde;2-methylpropane
CID 176933740
1-(2-methoxyphenyl)-4-[2-(2H-triazol-4-yl)ethyl]piperazine;hydrochloride
CID 142648010
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
1-(2-methoxyphenyl)-4-[2-(triazol-2-yl)ethyl]piperazine
CID 155941923
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
2-diazenyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-imine
CID 177328930

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione (CID 50743559) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione is COc1ccccc1N1CCN(c2ccc(=S)[nH]n2)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione?
The InChIKey is QEMRPFAEFFZCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-20-13-5-3-2-4-12(13)18-8-10-19(11-9-18)14-6-7-15(21)17-16-14/h2-7H,8-11H2,1H3,(H,17,21).
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione?
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione has a molecular weight of 302.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione is sourced from PubChem (CID 50743559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).