2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide

C10H10F3N3O2S — CID 107017921

IUPAC2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(=S)c1cccn(CC(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C10H10F3N3O2S/c11-10(12,13)5-15-7(17)4-16-3-1-2-6(8(14)19)9(16)18/h1-3H,4-5H2,(H2,14,19)(H,15,17)
InChIKeyVHEYRXYIYSMHRN-UHFFFAOYSA-N
MW293.27 g/mol
LogP0.16
Rot. Bonds4

About 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 107017921) has the molecular formula C10H10F3N3O2S and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID107017921
Molecular FormulaC10H10F3N3O2S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Name2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(=S)c1cccn(CC(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C10H10F3N3O2S/c11-10(12,13)5-15-7(17)4-16-3-1-2-6(8(14)19)9(16)18/h1-3H,4-5H2,(H2,14,19)(H,15,17)
InChIKeyVHEYRXYIYSMHRN-UHFFFAOYSA-N
XLogP0.16
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.16
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 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 107017921) is 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide is NC(=S)c1cccn(CC(=O)NCC(F)(F)F)c1=O.
What is the InChIKey of 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VHEYRXYIYSMHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2S/c11-10(12,13)5-15-7(17)4-16-3-1-2-6(8(14)19)9(16)18/h1-3H,4-5H2,(H2,14,19)(H,15,17).
What are the key properties of 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 293.27 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 107017921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).