3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione

C11H9FN2OS — CID 82083568

IUPAC3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione
SMILESCOc1ccc(-c2ccc(=S)[nH]n2)cc1F
InChIInChI=1S/C11H9FN2OS/c1-15-10-4-2-7(6-8(10)12)9-3-5-11(16)14-13-9/h2-6H,1H3,(H,14,16)
InChIKeyCMNBWUUKYPOPDW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.95
Rot. Bonds2

About 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione

3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione (PubChem CID 82083568) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione
PubChem CID82083568
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione
SMILESCOc1ccc(-c2ccc(=S)[nH]n2)cc1F
InChIInChI=1S/C11H9FN2OS/c1-15-10-4-2-7(6-8(10)12)9-3-5-11(16)14-13-9/h2-6H,1H3,(H,14,16)
InChIKeyCMNBWUUKYPOPDW-UHFFFAOYSA-N
XLogP2.95
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-fluoro-4-methoxyphenyl)-1H-pyridine-2-thione
CID 106517322
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
1,2-difluoro-4-(3-fluoro-4-methoxyphenyl)benzene
CID 18930756
5-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole
CID 62920233
4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-2-carbothioamide
CID 73253852
[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methanamine
CID 83918620
4-(3-fluoro-4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 59333191
4-(3-fluoro-4-methoxyphenyl)-2-methoxy-6-methylpyrimidine
CID 116896805
4-amino-6-(3-fluoro-4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 82087611
2-(3-fluoro-4-methoxyphenyl)-5-propylpyridine
CID 21286189
4-(3-fluoro-4-methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 31263109
2-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 134263784

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione (CID 82083568) is 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione is COc1ccc(-c2ccc(=S)[nH]n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione?
The InChIKey is CMNBWUUKYPOPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c1-15-10-4-2-7(6-8(10)12)9-3-5-11(16)14-13-9/h2-6H,1H3,(H,14,16).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione?
3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione has a molecular weight of 236.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione is sourced from PubChem (CID 82083568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).