3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide

C12H11FN4OS — CID 80511551

IUPAC3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide
SMILESCOc1ccc(F)c(Nc2nnccc2C(N)=S)c1
InChIInChI=1S/C12H11FN4OS/c1-18-7-2-3-9(13)10(6-7)16-12-8(11(14)19)4-5-15-17-12/h2-6H,1H3,(H2,14,19)(H,16,17)
InChIKeyKAPBPJZDVQWNTA-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.00
Rot. Bonds4

About 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide

3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide (PubChem CID 80511551) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide
PubChem CID80511551
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide
SMILESCOc1ccc(F)c(Nc2nnccc2C(N)=S)c1
InChIInChI=1S/C12H11FN4OS/c1-18-7-2-3-9(13)10(6-7)16-12-8(11(14)19)4-5-15-17-12/h2-6H,1H3,(H2,14,19)(H,16,17)
InChIKeyKAPBPJZDVQWNTA-UHFFFAOYSA-N
XLogP2.00
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80512072
3-(2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510994
3-(4-bromo-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510923
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
N-(2-fluoro-5-methoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 114400318
2-(5-chloro-2-fluoroanilino)pyridine-3-carbothioamide
CID 43438549
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
CID 80512123
3-[(6-methoxy-3-pyridinyl)amino]pyridazine-4-carbothioamide
CID 80510972
(2-fluoro-5-methoxyphenyl)hydrazine
CID 34175304
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
3-(naphthalen-2-ylamino)pyridazine-4-carbothioamide
CID 80511098

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide (CID 80511551) is 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide is COc1ccc(F)c(Nc2nnccc2C(N)=S)c1.
What is the InChIKey of 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide?
The InChIKey is KAPBPJZDVQWNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-18-7-2-3-9(13)10(6-7)16-12-8(11(14)19)4-5-15-17-12/h2-6H,1H3,(H2,14,19)(H,16,17).
What are the key properties of 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide?
3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide has a molecular weight of 278.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).