3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide

C8H9F3N4S — CID 80511907

IUPAC3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCCC(F)(F)F
InChIInChI=1S/C8H9F3N4S/c9-8(10,11)2-4-13-7-5(6(12)16)1-3-14-15-7/h1,3H,2,4H2,(H2,12,16)(H,13,15)
InChIKeyUDHDIVMWAMUMGR-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.48
Rot. Bonds4

About 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide

3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide (PubChem CID 80511907) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
PubChem CID80511907
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCCC(F)(F)F
InChIInChI=1S/C8H9F3N4S/c9-8(10,11)2-4-13-7-5(6(12)16)1-3-14-15-7/h1,3H,2,4H2,(H2,12,16)(H,13,15)
InChIKeyUDHDIVMWAMUMGR-UHFFFAOYSA-N
XLogP1.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide (CID 80511907) is 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1NCCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The InChIKey is UDHDIVMWAMUMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c9-8(10,11)2-4-13-7-5(6(12)16)1-3-14-15-7/h1,3H,2,4H2,(H2,12,16)(H,13,15).
What are the key properties of 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide has a molecular weight of 250.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).