5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

C12H17F3N4S — CID 80512201

IUPAC5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCCc1nnc(N(C)CC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C12H17F3N4S/c1-4-7-8(5-2)17-18-11(9(7)10(16)20)19(3)6-12(13,14)15/h4-6H2,1-3H3,(H2,16,20)
InChIKeyVVSCOJSFUAFZCQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.23
Rot. Bonds5

About 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide

5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (PubChem CID 80512201) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
PubChem CID80512201
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
SMILESCCc1nnc(N(C)CC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C12H17F3N4S/c1-4-7-8(5-2)17-18-11(9(7)10(16)20)19(3)6-12(13,14)15/h4-6H2,1-3H3,(H2,16,20)
InChIKeyVVSCOJSFUAFZCQ-UHFFFAOYSA-N
XLogP2.23
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.23
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 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide (CID 80512201) is 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is CCc1nnc(N(C)CC(F)(F)F)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
The InChIKey is VVSCOJSFUAFZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c1-4-7-8(5-2)17-18-11(9(7)10(16)20)19(3)6-12(13,14)15/h4-6H2,1-3H3,(H2,16,20).
What are the key properties of 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide?
5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide has a molecular weight of 306.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80512201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).