1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C12H11F3N4O2S — CID 46989677

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1nsc(NC(=O)NCc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C12H11F3N4O2S/c1-7-17-11(22-19-7)18-10(20)16-6-8-4-2-3-5-9(8)21-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyLDXFNKXUDNGJPP-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.07
Rot. Bonds4

About 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 46989677) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID46989677
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCc1nsc(NC(=O)NCc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C12H11F3N4O2S/c1-7-17-11(22-19-7)18-10(20)16-6-8-4-2-3-5-9(8)21-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyLDXFNKXUDNGJPP-UHFFFAOYSA-N
XLogP3.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 46989677) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is Cc1nsc(NC(=O)NCc2ccccc2OC(F)(F)F)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is LDXFNKXUDNGJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-7-17-11(22-19-7)18-10(20)16-6-8-4-2-3-5-9(8)21-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 332.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 46989677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).