ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate

C10H9F4N3O2S — CID 21464448

IUPACethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F4N3O2S/c1-2-19-9(18)17-8(20)16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H2,15,16,17,18,20)
InChIKeyBRTOKOHSIHVYFM-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.68
Rot. Bonds2

About ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate

ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate (PubChem CID 21464448) has the molecular formula C10H9F4N3O2S and a molecular weight of 311.26 g/mol. Its IUPAC name is ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
PubChem CID21464448
Molecular FormulaC10H9F4N3O2S
Molecular Weight311.26 g/mol
Exact Mass311.04
IUPAC Nameethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F4N3O2S/c1-2-19-9(18)17-8(20)16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H2,15,16,17,18,20)
InChIKeyBRTOKOHSIHVYFM-UHFFFAOYSA-N
XLogP2.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.68
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 ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate (CID 21464448) is ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ncc(C(F)(F)F)cc1F.
What is the InChIKey of ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate?
The InChIKey is BRTOKOHSIHVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O2S/c1-2-19-9(18)17-8(20)16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H2,15,16,17,18,20).
What are the key properties of ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate?
ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate has a molecular weight of 311.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate is sourced from PubChem (CID 21464448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).