3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide

C11H7F2N3OS — CID 80512567

IUPAC3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Oc1ccc(F)cc1F
InChIInChI=1S/C11H7F2N3OS/c12-6-1-2-9(8(13)5-6)17-11-7(10(14)18)3-4-15-16-11/h1-5H,(H2,14,18)
InChIKeyYUBSJMHGLSCZNQ-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.18
Rot. Bonds3

About 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide

3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide (PubChem CID 80512567) has the molecular formula C11H7F2N3OS and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
PubChem CID80512567
Molecular FormulaC11H7F2N3OS
Molecular Weight267.26 g/mol
Exact Mass267.03
IUPAC Name3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Oc1ccc(F)cc1F
InChIInChI=1S/C11H7F2N3OS/c12-6-1-2-9(8(13)5-6)17-11-7(10(14)18)3-4-15-16-11/h1-5H,(H2,14,18)
InChIKeyYUBSJMHGLSCZNQ-UHFFFAOYSA-N
XLogP2.18
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.18
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

2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
3-(5-fluoro-2-methylphenoxy)pyridazine-4-carboxylic acid
CID 102987529
2,4-difluorobenzenecarbothioamide
CID 2781868
3-(2,4-difluorophenoxy)pyrazin-2-amine
CID 102987748
3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide
CID 80511484
3-(3-propan-2-ylphenoxy)pyridazine-4-carbothioamide
CID 80512845
3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide
CID 80512745
3-(4-butylphenoxy)pyridazine-4-carbothioamide
CID 115492623
3-chloro-2-(2,4-difluorophenoxy)pyridine-4-carboxylic acid
CID 107063249
2-(3,5-dimethoxyphenoxy)-5-fluorobenzenecarbothioamide
CID 63675108
methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate
CID 167198805

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide (CID 80512567) is 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1Oc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide?
The InChIKey is YUBSJMHGLSCZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3OS/c12-6-1-2-9(8(13)5-6)17-11-7(10(14)18)3-4-15-16-11/h1-5H,(H2,14,18).
What are the key properties of 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide?
3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide has a molecular weight of 267.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).