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

C11H16F2N4OS — CID 107479841

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N(CCO)CC(F)F)c(C(N)=S)c1C
InChIInChI=1S/C11H16F2N4OS/c1-6-7(2)15-16-11(9(6)10(14)19)17(3-4-18)5-8(12)13/h8,18H,3-5H2,1-2H3,(H2,14,19)
InChIKeyAMRBERHKUXQTRT-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.79
Rot. Bonds6

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

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 107479841) has the molecular formula C11H16F2N4OS and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID107479841
Molecular FormulaC11H16F2N4OS
Molecular Weight290.34 g/mol
Exact Mass290.10
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N(CCO)CC(F)F)c(C(N)=S)c1C
InChIInChI=1S/C11H16F2N4OS/c1-6-7(2)15-16-11(9(6)10(14)19)17(3-4-18)5-8(12)13/h8,18H,3-5H2,1-2H3,(H2,14,19)
InChIKeyAMRBERHKUXQTRT-UHFFFAOYSA-N
XLogP0.79
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.79
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-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide (CID 107479841) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(N(CCO)CC(F)F)c(C(N)=S)c1C.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is AMRBERHKUXQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4OS/c1-6-7(2)15-16-11(9(6)10(14)19)17(3-4-18)5-8(12)13/h8,18H,3-5H2,1-2H3,(H2,14,19).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 290.34 g/mol, XLogP of 0.79, 6 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-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 107479841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).