4-(2,2-difluoroethylamino)pyridine-2-carbothioamide

C8H9F2N3S — CID 115407232

IUPAC4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(NCC(F)F)ccn1
InChIInChI=1S/C8H9F2N3S/c9-7(10)4-13-5-1-2-12-6(3-5)8(11)14/h1-3,7H,4H2,(H2,11,14)(H,12,13)
InChIKeyCLAAZMCFSMGWBW-UHFFFAOYSA-N
MW217.24 g/mol
LogP1.39
Rot. Bonds4

About 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide

4-(2,2-difluoroethylamino)pyridine-2-carbothioamide (PubChem CID 115407232) has the molecular formula C8H9F2N3S and a molecular weight of 217.24 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
PubChem CID115407232
Molecular FormulaC8H9F2N3S
Molecular Weight217.24 g/mol
Exact Mass217.05
IUPAC Name4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(NCC(F)F)ccn1
InChIInChI=1S/C8H9F2N3S/c9-7(10)4-13-5-1-2-12-6(3-5)8(11)14/h1-3,7H,4H2,(H2,11,14)(H,12,13)
InChIKeyCLAAZMCFSMGWBW-UHFFFAOYSA-N
XLogP1.39
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Aminopyridine
CID 1727
Betahistine
CID 2366
2-Pyridineethanamine
CID 75919
2-Pyridinemethanamine
CID 19509
Pyridine-2-carbothioic acid phenylamide
CID 759327
Pyridine-2-carbothioamide
CID 1549499
Pyridine, 2-(2-(methylamino)ethyl)-, hydrochloride
CID 203875
1-(4-Pyridyl)piperazine
CID 70517
N-methyl-1-(pyridin-2-yl)methanamine
CID 88757
N-Phenyl-2-pyridinemethanamine
CID 78027
Piperazine, 2-pyridylethyl-
CID 566605
2-(2-Anilinoethyl)pyridine
CID 236796

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide?
The IUPAC name of 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide (CID 115407232) is 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide is NC(=S)c1cc(NCC(F)F)ccn1.
What is the InChIKey of 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide?
The InChIKey is CLAAZMCFSMGWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3S/c9-7(10)4-13-5-1-2-12-6(3-5)8(11)14/h1-3,7H,4H2,(H2,11,14)(H,12,13).
What are the key properties of 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide?
4-(2,2-difluoroethylamino)pyridine-2-carbothioamide has a molecular weight of 217.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 115407232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).