1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C11H17F3N4O2S — CID 86987773

IUPAC1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCN(CC(C)C)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H17F3N4O2S/c1-7(2)6-18(4-5-20-3)10(19)15-9-17-16-8(21-9)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17,19)
InChIKeyXBSWCFVMXLIBGQ-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.69
Rot. Bonds6

About 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86987773) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID86987773
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCN(CC(C)C)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H17F3N4O2S/c1-7(2)6-18(4-5-20-3)10(19)15-9-17-16-8(21-9)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17,19)
InChIKeyXBSWCFVMXLIBGQ-UHFFFAOYSA-N
XLogP2.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 86987773) is 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COCCN(CC(C)C)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is XBSWCFVMXLIBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-7(2)6-18(4-5-20-3)10(19)15-9-17-16-8(21-9)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,17,19).
What are the key properties of 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 326.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86987773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).