3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

C9H11F3N4OS — CID 107479884

IUPAC3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1N(CCO)CC(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c10-9(11,12)5-16(3-4-17)8-6(7(13)18)1-2-14-15-8/h1-2,17H,3-5H2,(H2,13,18)
InChIKeyUGPVCFURIRUZCO-UHFFFAOYSA-N
MW280.27 g/mol
LogP0.47
Rot. Bonds5

About 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (PubChem CID 107479884) has the molecular formula C9H11F3N4OS and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
PubChem CID107479884
Molecular FormulaC9H11F3N4OS
Molecular Weight280.27 g/mol
Exact Mass280.06
IUPAC Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1N(CCO)CC(F)(F)F
InChIInChI=1S/C9H11F3N4OS/c10-9(11,12)5-16(3-4-17)8-6(7(13)18)1-2-14-15-8/h1-2,17H,3-5H2,(H2,13,18)
InChIKeyUGPVCFURIRUZCO-UHFFFAOYSA-N
XLogP0.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 50.47
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-[propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80511271
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512200
3-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877516
3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
CID 107199808
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 107479877
2-[(3-methylpyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484362
2-[[3-(1-aminoethyl)-2-pyridinyl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 114056489
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
2-[4-amino-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478278
2-[2,2,2-trifluoroethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]ethanol
CID 107484538

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (CID 107479884) is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is NC(=S)c1ccnnc1N(CCO)CC(F)(F)F.
What is the InChIKey of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The InChIKey is UGPVCFURIRUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4OS/c10-9(11,12)5-16(3-4-17)8-6(7(13)18)1-2-14-15-8/h1-2,17H,3-5H2,(H2,13,18).
What are the key properties of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide has a molecular weight of 280.27 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 107479884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).