ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate

C15H20F3N3O4S — CID 138693828

IUPACethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1nc(OC(C)C(F)(F)F)ccc1C(C)(C)O
InChIInChI=1S/C15H20F3N3O4S/c1-5-24-13(22)21-12(26)20-11-9(14(3,4)23)6-7-10(19-11)25-8(2)15(16,17)18/h6-8,23H,5H2,1-4H3,(H2,19,20,21,22,26)
InChIKeyVZSJOUXSOGYCBY-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.08
Rot. Bonds5

About ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate

ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate (PubChem CID 138693828) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate
PubChem CID138693828
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Nameethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1nc(OC(C)C(F)(F)F)ccc1C(C)(C)O
InChIInChI=1S/C15H20F3N3O4S/c1-5-24-13(22)21-12(26)20-11-9(14(3,4)23)6-7-10(19-11)25-8(2)15(16,17)18/h6-8,23H,5H2,1-4H3,(H2,19,20,21,22,26)
InChIKeyVZSJOUXSOGYCBY-UHFFFAOYSA-N
XLogP3.08
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate (CID 138693828) is ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1nc(OC(C)C(F)(F)F)ccc1C(C)(C)O.
What is the InChIKey of ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate?
The InChIKey is VZSJOUXSOGYCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S/c1-5-24-13(22)21-12(26)20-11-9(14(3,4)23)6-7-10(19-11)25-8(2)15(16,17)18/h6-8,23H,5H2,1-4H3,(H2,19,20,21,22,26).
What are the key properties of ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate?
ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate has a molecular weight of 395.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate is sourced from PubChem (CID 138693828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).