2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H13F3N4OS — CID 79873897

IUPAC2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NC1CCC(=O)NC1
InChIInChI=1S/C12H13F3N4OS/c13-12(14,15)8-3-2-7(10(16)21)11(19-8)18-6-1-4-9(20)17-5-6/h2-3,6H,1,4-5H2,(H2,16,21)(H,17,20)(H,18,19)
InChIKeyUNXNKZYTSUTXHP-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.43
Rot. Bonds3

About 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79873897) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79873897
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NC1CCC(=O)NC1
InChIInChI=1S/C12H13F3N4OS/c13-12(14,15)8-3-2-7(10(16)21)11(19-8)18-6-1-4-9(20)17-5-6/h2-3,6H,1,4-5H2,(H2,16,21)(H,17,20)(H,18,19)
InChIKeyUNXNKZYTSUTXHP-UHFFFAOYSA-N
XLogP1.43
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
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-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79873897) is 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1NC1CCC(=O)NC1.
What is the InChIKey of 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is UNXNKZYTSUTXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c13-12(14,15)8-3-2-7(10(16)21)11(19-8)18-6-1-4-9(20)17-5-6/h2-3,6H,1,4-5H2,(H2,16,21)(H,17,20)(H,18,19).
What are the key properties of 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 318.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxopiperidin-3-yl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79873897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).