6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide

C8H7F3N2OS — CID 2777127

IUPAC6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15)
InChIKeyBZHZAGDMGSMJNO-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.66
Rot. Bonds3

About 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide

6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide (PubChem CID 2777127) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide
PubChem CID2777127
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15)
InChIKeyBZHZAGDMGSMJNO-UHFFFAOYSA-N
XLogP1.66
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pyridine, 2-methoxy-4-(trifluoromethyl)-
CID 18539797
2-Ethoxypyridine
CID 84499
5-Piperidin-1-ylmethyl-2-(3-piperidin-1-yl-propoxy)-pyridine
CID 11666852
6-(2,2,2-Trifluoroethoxy)nicotinamide
CID 2727208
2-(Piperidin-4-yloxy)-5-(trifluoromethyl)pyridine
CID 18357169
Allyl 2-pyridyl ether
CID 79906
2-(Benzyloxy)pyridine
CID 295859
2-Methoxy-5-(trifluoromethyl)pyridine
CID 2775312
Butyl 2-pyridyl ether
CID 95701
Rocastine
CID 57520
Rocastine, (R)-
CID 13726485
[2-(Cyclohexyloxy)pyridin-4-yl]methanamine
CID 16780874

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide (CID 2777127) is 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide is NC(=S)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide?
The InChIKey is BZHZAGDMGSMJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15).
What are the key properties of 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide?
6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide has a molecular weight of 236.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide is sourced from PubChem (CID 2777127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).