O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate

C12H12F6N4OS2 — CID 54332416

IUPACO-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate
SMILESFC(F)(F)CNC(=S)Nc1cccc(COC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C12H12F6N4OS2/c13-11(14,15)5-19-9(24)22-8-3-1-2-7(21-8)4-23-10(25)20-6-12(16,17)18/h1-3H,4-6H2,(H,20,25)(H2,19,21,22,24)
InChIKeySZGMOEIKBLBBOG-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.88
Rot. Bonds5

About O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate

O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate (PubChem CID 54332416) has the molecular formula C12H12F6N4OS2 and a molecular weight of 406.38 g/mol. Its IUPAC name is O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate.

Molecular Properties

Compound NameO-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate
PubChem CID54332416
Molecular FormulaC12H12F6N4OS2
Molecular Weight406.38 g/mol
Exact Mass406.04
IUPAC NameO-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate
SMILESFC(F)(F)CNC(=S)Nc1cccc(COC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C12H12F6N4OS2/c13-11(14,15)5-19-9(24)22-8-3-1-2-7(21-8)4-23-10(25)20-6-12(16,17)18/h1-3H,4-6H2,(H,20,25)(H2,19,21,22,24)
InChIKeySZGMOEIKBLBBOG-UHFFFAOYSA-N
XLogP2.88
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate?
The IUPAC name of O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate (CID 54332416) is O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate.
What is the SMILES notation for O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate?
The canonical SMILES for O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate is FC(F)(F)CNC(=S)Nc1cccc(COC(=S)NCC(F)(F)F)n1.
What is the InChIKey of O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate?
The InChIKey is SZGMOEIKBLBBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N4OS2/c13-11(14,15)5-19-9(24)22-8-3-1-2-7(21-8)4-23-10(25)20-6-12(16,17)18/h1-3H,4-6H2,(H,20,25)(H2,19,21,22,24).
What are the key properties of O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate?
O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate has a molecular weight of 406.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[6-(2,2,2-trifluoroethylcarbamothioylamino)-2-pyridinyl]methyl] N-(2,2,2-trifluoroethyl)carbamothioate is sourced from PubChem (CID 54332416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).