1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol

C20H28F3N5O3S — CID 144539134

IUPAC1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol
SMILESCCNC(=S)NC.OC1CCOC(Cn2cc(C(O)(c3ccccc3)C(F)(F)F)nn2)C1
InChIInChI=1S/C16H18F3N3O3.C4H10N2S/c17-16(18,19)15(24,11-4-2-1-3-5-11)14-10-22(21-20-14)9-13-8-12(23)6-7-25-13;1-3-6-4(7)5-2/h1-5,10,12-13,23-24H,6-9H2;3H2,1-2H3,(H2,5,6,7)
InChIKeyIKQMFGOZEFZNDH-UHFFFAOYSA-N
MW475.54 g/mol
LogP1.72
Rot. Bonds5

About 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol

1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol (PubChem CID 144539134) has the molecular formula C20H28F3N5O3S and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol
PubChem CID144539134
Molecular FormulaC20H28F3N5O3S
Molecular Weight475.54 g/mol
Exact Mass475.19
IUPAC Name1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol
SMILESCCNC(=S)NC.OC1CCOC(Cn2cc(C(O)(c3ccccc3)C(F)(F)F)nn2)C1
InChIInChI=1S/C16H18F3N3O3.C4H10N2S/c17-16(18,19)15(24,11-4-2-1-3-5-11)14-10-22(21-20-14)9-13-8-12(23)6-7-25-13;1-3-6-4(7)5-2/h1-5,10,12-13,23-24H,6-9H2;3H2,1-2H3,(H2,5,6,7)
InChIKeyIKQMFGOZEFZNDH-UHFFFAOYSA-N
XLogP1.72
TPSA104.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol?
The IUPAC name of 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol (CID 144539134) is 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol is CCNC(=S)NC.OC1CCOC(Cn2cc(C(O)(c3ccccc3)C(F)(F)F)nn2)C1.
What is the InChIKey of 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol?
The InChIKey is IKQMFGOZEFZNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3.C4H10N2S/c17-16(18,19)15(24,11-4-2-1-3-5-11)14-10-22(21-20-14)9-13-8-12(23)6-7-25-13;1-3-6-4(7)5-2/h1-5,10,12-13,23-24H,6-9H2;3H2,1-2H3,(H2,5,6,7).
What are the key properties of 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol?
1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol has a molecular weight of 475.54 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylthiourea;2-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 144539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).