3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide

C9H11F3N4S — CID 80511655

IUPAC3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide
SMILESCN(CCC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C9H11F3N4S/c1-16(5-3-9(10,11)12)8-6(7(13)17)2-4-14-15-8/h2,4H,3,5H2,1H3,(H2,13,17)
InChIKeyMYZGQPIIVYBONJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds4

About 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide

3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide (PubChem CID 80511655) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide
PubChem CID80511655
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide
SMILESCN(CCC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C9H11F3N4S/c1-16(5-3-9(10,11)12)8-6(7(13)17)2-4-14-15-8/h2,4H,3,5H2,1H3,(H2,13,17)
InChIKeyMYZGQPIIVYBONJ-UHFFFAOYSA-N
XLogP1.50
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
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

CID 69039149
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CID 70812437
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CID 70812916
CID 70812916
CID 124085805
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CID 133054880
CID 133054880
CID 153337957
CID 153337957
CID 153337981
CID 153337981
CID 167420830
CID 167420830
CID 174349064
CID 174349064
CID 46848808
CID 46848808
CID 46848810
CID 46848810
CID 46848812
CID 46848812

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide (CID 80511655) is 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide is CN(CCC(F)(F)F)c1nnccc1C(N)=S.
What is the InChIKey of 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide?
The InChIKey is MYZGQPIIVYBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-16(5-3-9(10,11)12)8-6(7(13)17)2-4-14-15-8/h2,4H,3,5H2,1H3,(H2,13,17).
What are the key properties of 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide?
3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide has a molecular weight of 264.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).