5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C11H12F3N3O2S — CID 107479775

IUPAC5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)N(CCO)CC(F)(F)F)nc1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)6-17(3-4-18)10(19)8-2-1-7(5-16-8)9(15)20/h1-2,5,18H,3-4,6H2,(H2,15,20)
InChIKeyNGOWIIKWIVIWJY-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.71
Rot. Bonds5

About 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 107479775) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID107479775
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)N(CCO)CC(F)(F)F)nc1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)6-17(3-4-18)10(19)8-2-1-7(5-16-8)9(15)20/h1-2,5,18H,3-4,6H2,(H2,15,20)
InChIKeyNGOWIIKWIVIWJY-UHFFFAOYSA-N
XLogP0.71
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.71
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

4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107479787
6-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 66462930
5-carbamothioyl-N-(3-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 114230215
6-hydrazinyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 107486329
6-(dimethylamino)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103857272
4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
5-carbamothioyl-N-(2-ethoxyethyl)-N-ethylpyridine-2-carboxamide
CID 55231172
N-(2-chloroethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 107492296
N-(2-hydroxyethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridazine-3-carboxamide
CID 113339822
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107492556
5-(aminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 63723207
5-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)pyridine-2-carboxamide
CID 106292859

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 107479775) is 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is NC(=S)c1ccc(C(=O)N(CCO)CC(F)(F)F)nc1.
What is the InChIKey of 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is NGOWIIKWIVIWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)6-17(3-4-18)10(19)8-2-1-7(5-16-8)9(15)20/h1-2,5,18H,3-4,6H2,(H2,15,20).
What are the key properties of 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 307.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 107479775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).