5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide

C11H15F3N4OS — CID 63828840

IUPAC5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide
SMILESCc1nnc(NCCOCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C11H15F3N4OS/c1-6-7(2)17-18-10(8(6)9(15)20)16-3-4-19-5-11(12,13)14/h3-5H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyBUPMPEOJDNRQOO-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.72
Rot. Bonds6

About 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide

5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide (PubChem CID 63828840) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide
PubChem CID63828840
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide
SMILESCc1nnc(NCCOCC(F)(F)F)c(C(N)=S)c1C
InChIInChI=1S/C11H15F3N4OS/c1-6-7(2)17-18-10(8(6)9(15)20)16-3-4-19-5-11(12,13)14/h3-5H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyBUPMPEOJDNRQOO-UHFFFAOYSA-N
XLogP1.72
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide (CID 63828840) is 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide is Cc1nnc(NCCOCC(F)(F)F)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
The InChIKey is BUPMPEOJDNRQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-6-7(2)17-18-10(8(6)9(15)20)16-3-4-19-5-11(12,13)14/h3-5H2,1-2H3,(H2,15,20)(H,16,18).
What are the key properties of 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide?
5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide has a molecular weight of 308.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 63828840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).