3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide

C13H20F2N4OS — CID 107479832

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide
SMILESCCc1nnc(N(CCO)CC(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C13H20F2N4OS/c1-3-8-9(4-2)17-18-13(11(8)12(16)21)19(5-6-20)7-10(14)15/h10,20H,3-7H2,1-2H3,(H2,16,21)
InChIKeyRYIARKCANMOGRU-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.30
Rot. Bonds8

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide (PubChem CID 107479832) has the molecular formula C13H20F2N4OS and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide
PubChem CID107479832
Molecular FormulaC13H20F2N4OS
Molecular Weight318.39 g/mol
Exact Mass318.13
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide
SMILESCCc1nnc(N(CCO)CC(F)F)c(C(N)=S)c1CC
InChIInChI=1S/C13H20F2N4OS/c1-3-8-9(4-2)17-18-13(11(8)12(16)21)19(5-6-20)7-10(14)15/h10,20H,3-7H2,1-2H3,(H2,16,21)
InChIKeyRYIARKCANMOGRU-UHFFFAOYSA-N
XLogP1.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide (CID 107479832) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide is CCc1nnc(N(CCO)CC(F)F)c(C(N)=S)c1CC.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide?
The InChIKey is RYIARKCANMOGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4OS/c1-3-8-9(4-2)17-18-13(11(8)12(16)21)19(5-6-20)7-10(14)15/h10,20H,3-7H2,1-2H3,(H2,16,21).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide has a molecular weight of 318.39 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide is sourced from PubChem (CID 107479832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).