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

C12H17F2N3OS — CID 107479851

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(CCO)CC(F)F)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H17F2N3OS/c1-7-5-9(11(12(15)19)8(2)16-7)17(3-4-18)6-10(13)14/h5,10,18H,3-4,6H2,1-2H3,(H2,15,19)
InChIKeyDXFNZMIGOXJLNH-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.40
Rot. Bonds6

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

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 107479851) has the molecular formula C12H17F2N3OS and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID107479851
Molecular FormulaC12H17F2N3OS
Molecular Weight289.35 g/mol
Exact Mass289.11
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(CCO)CC(F)F)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H17F2N3OS/c1-7-5-9(11(12(15)19)8(2)16-7)17(3-4-18)6-10(13)14/h5,10,18H,3-4,6H2,1-2H3,(H2,15,19)
InChIKeyDXFNZMIGOXJLNH-UHFFFAOYSA-N
XLogP1.40
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
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 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide (CID 107479851) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N(CCO)CC(F)F)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is DXFNZMIGOXJLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3OS/c1-7-5-9(11(12(15)19)8(2)16-7)17(3-4-18)6-10(13)14/h5,10,18H,3-4,6H2,1-2H3,(H2,15,19).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 289.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 107479851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).