2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H14F3N3OS — CID 80715894

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NC1CC2CCC1O2
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)10-4-2-7(11(17)21)12(19-10)18-8-5-6-1-3-9(8)20-6/h2,4,6,8-9H,1,3,5H2,(H2,17,21)(H,18,19)
InChIKeyRJWKJZFHGHGZCP-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.47
Rot. Bonds3

About 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 80715894) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID80715894
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1NC1CC2CCC1O2
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)10-4-2-7(11(17)21)12(19-10)18-8-5-6-1-3-9(8)20-6/h2,4,6,8-9H,1,3,5H2,(H2,17,21)(H,18,19)
InChIKeyRJWKJZFHGHGZCP-UHFFFAOYSA-N
XLogP2.47
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.47
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-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 80715894) is 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1NC1CC2CCC1O2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is RJWKJZFHGHGZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)10-4-2-7(11(17)21)12(19-10)18-8-5-6-1-3-9(8)20-6/h2,4,6,8-9H,1,3,5H2,(H2,17,21)(H,18,19).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 317.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 80715894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).