3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide

C7H7F3N4S — CID 80512188

IUPAC3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCC(F)(F)F
InChIInChI=1S/C7H7F3N4S/c8-7(9,10)3-12-6-4(5(11)15)1-2-13-14-6/h1-2H,3H2,(H2,11,15)(H,12,14)
InChIKeyUMSUMHWMJBWSNS-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.09
Rot. Bonds3

About 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide

3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide (PubChem CID 80512188) has the molecular formula C7H7F3N4S and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
PubChem CID80512188
Molecular FormulaC7H7F3N4S
Molecular Weight236.22 g/mol
Exact Mass236.03
IUPAC Name3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCC(F)(F)F
InChIInChI=1S/C7H7F3N4S/c8-7(9,10)3-12-6-4(5(11)15)1-2-13-14-6/h1-2H,3H2,(H2,11,15)(H,12,14)
InChIKeyUMSUMHWMJBWSNS-UHFFFAOYSA-N
XLogP1.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.09
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 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide (CID 80512188) is 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
The InChIKey is UMSUMHWMJBWSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4S/c8-7(9,10)3-12-6-4(5(11)15)1-2-13-14-6/h1-2H,3H2,(H2,11,15)(H,12,14).
What are the key properties of 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide?
3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide has a molecular weight of 236.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).