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

C12H17F3N4S — CID 80511908

IUPAC5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCCC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C12H17F3N4S/c1-3-7-8(4-2)18-19-11(9(7)10(16)20)17-6-5-12(13,14)15/h3-6H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyXCPIHYANAPCXRC-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.60
Rot. Bonds6

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

5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide (PubChem CID 80511908) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
PubChem CID80511908
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCCC(F)(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C12H17F3N4S/c1-3-7-8(4-2)18-19-11(9(7)10(16)20)17-6-5-12(13,14)15/h3-6H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyXCPIHYANAPCXRC-UHFFFAOYSA-N
XLogP2.60
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 45833898
CID 45833898
CID 55006492
CID 55006492
CID 55006781
CID 55006781
CID 55006874
CID 55006874
CID 55007067
CID 55007067
CID 55008801
CID 55008801
CID 55011532
CID 55011532
CID 61092160
CID 61092160
CID 61095868
CID 61095868
CID 61096457
CID 61096457
CID 61096642
CID 61096642
CID 61096847
CID 61096847

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide (CID 80511908) is 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide is CCc1nnc(NCCC(F)(F)F)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
The InChIKey is XCPIHYANAPCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c1-3-7-8(4-2)18-19-11(9(7)10(16)20)17-6-5-12(13,14)15/h3-6H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide has a molecular weight of 306.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(3,3,3-trifluoropropylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).