5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide

C10H13F3N4S — CID 63226816

IUPAC5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C10H13F3N4S/c1-5-6(2)16-17-9(7(5)8(14)18)15-4-3-10(11,12)13/h3-4H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeySFTDIJPQGTZSRK-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.09
Rot. Bonds4

About 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide

5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide (PubChem CID 63226816) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
PubChem CID63226816
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C10H13F3N4S/c1-5-6(2)16-17-9(7(5)8(14)18)15-4-3-10(11,12)13/h3-4H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeySFTDIJPQGTZSRK-UHFFFAOYSA-N
XLogP2.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
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 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide (CID 63226816) is 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide is Cc1nnc(NCCC(F)(F)F)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The InChIKey is SFTDIJPQGTZSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c1-5-6(2)16-17-9(7(5)8(14)18)15-4-3-10(11,12)13/h3-4H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide has a molecular weight of 278.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 63226816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).