ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate

C13H16F3N3O3S2 — CID 91182630

IUPACethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NS(C)(=O)=C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O3S2/c1-4-22-12(20)18-11(23)19-24(3,21)8(2)9-5-6-10(17-7-9)13(14,15)16/h5-7H,4H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyPOHDJVNGFZTYNP-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.09
Rot. Bonds3

About ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate

ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate (PubChem CID 91182630) has the molecular formula C13H16F3N3O3S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate
PubChem CID91182630
Molecular FormulaC13H16F3N3O3S2
Molecular Weight383.42 g/mol
Exact Mass383.06
IUPAC Nameethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NS(C)(=O)=C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O3S2/c1-4-22-12(20)18-11(23)19-24(3,21)8(2)9-5-6-10(17-7-9)13(14,15)16/h5-7H,4H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyPOHDJVNGFZTYNP-UHFFFAOYSA-N
XLogP2.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate (CID 91182630) is ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)NS(C)(=O)=C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate?
The InChIKey is POHDJVNGFZTYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S2/c1-4-22-12(20)18-11(23)19-24(3,21)8(2)9-5-6-10(17-7-9)13(14,15)16/h5-7H,4H2,1-3H3,(H2,18,19,20,21,23).
What are the key properties of ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate?
ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate has a molecular weight of 383.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate is sourced from PubChem (CID 91182630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).