[3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea

C11H14F3N3O2S — CID 163364307

IUPAC[3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea
SMILESCC(C)(O)c1ccc(OCC(F)(F)F)nc1NC(N)=S
InChIInChI=1S/C11H14F3N3O2S/c1-10(2,18)6-3-4-7(19-5-11(12,13)14)16-8(6)17-9(15)20/h3-4,18H,5H2,1-2H3,(H3,15,16,17,20)
InChIKeySLVHVOZAIUZGJI-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.91
Rot. Bonds4

About [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea

[3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea (PubChem CID 163364307) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea.

Molecular Properties

Compound Name[3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea
PubChem CID163364307
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name[3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea
SMILESCC(C)(O)c1ccc(OCC(F)(F)F)nc1NC(N)=S
InChIInChI=1S/C11H14F3N3O2S/c1-10(2,18)6-3-4-7(19-5-11(12,13)14)16-8(6)17-9(15)20/h3-4,18H,5H2,1-2H3,(H3,15,16,17,20)
InChIKeySLVHVOZAIUZGJI-UHFFFAOYSA-N
XLogP1.91
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
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 [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea?
The IUPAC name of [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea (CID 163364307) is [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea.
What is the SMILES notation for [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea?
The canonical SMILES for [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea is CC(C)(O)c1ccc(OCC(F)(F)F)nc1NC(N)=S.
What is the InChIKey of [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea?
The InChIKey is SLVHVOZAIUZGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-10(2,18)6-3-4-7(19-5-11(12,13)14)16-8(6)17-9(15)20/h3-4,18H,5H2,1-2H3,(H3,15,16,17,20).
What are the key properties of [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea?
[3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea has a molecular weight of 309.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxypropan-2-yl)-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiourea is sourced from PubChem (CID 163364307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).