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

C10H13F3N4S — CID 80511272

IUPAC3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCC(C)N(CC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C10H13F3N4S/c1-6(2)17(5-10(11,12)13)9-7(8(14)18)3-4-15-16-9/h3-4,6H,5H2,1-2H3,(H2,14,18)
InChIKeyQBMIAJGQYFYPIW-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.89
Rot. Bonds4

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

3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (PubChem CID 80511272) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
PubChem CID80511272
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCC(C)N(CC(F)(F)F)c1nnccc1C(N)=S
InChIInChI=1S/C10H13F3N4S/c1-6(2)17(5-10(11,12)13)9-7(8(14)18)3-4-15-16-9/h3-4,6H,5H2,1-2H3,(H2,14,18)
InChIKeyQBMIAJGQYFYPIW-UHFFFAOYSA-N
XLogP1.89
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (CID 80511272) is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is CC(C)N(CC(F)(F)F)c1nnccc1C(N)=S.
What is the InChIKey of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The InChIKey is QBMIAJGQYFYPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c1-6(2)17(5-10(11,12)13)9-7(8(14)18)3-4-15-16-9/h3-4,6H,5H2,1-2H3,(H2,14,18).
What are the key properties of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide has a molecular weight of 278.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).