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

C19H16F4N4O4S — CID 69446251

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

1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 69446251) has the molecular formula C19H16F4N4O4S and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 69446251
• Molecular Formula: C19H16F4N4O4S
• Molecular Weight: 472.42 g/mol
• Exact Mass: 472.08
• IUPAC Name: 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(OCc2nnc(NC(=O)Nc3cccc(C(F)(F)F)c3F)s2)cc1OC
• InChI: InChI=1S/C19H16F4N4O4S/c1-29-13-7-6-10(8-14(13)30-2)31-9-15-26-27-18(32-15)25-17(28)24-12-5-3-4-11(16(12)20)19(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25,27,28)
• InChIKey: ZTIUMMALJOZCOZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (CID 69446251) is 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is COc1ccc(OCc2nnc(NC(=O)Nc3cccc(C(F)(F)F)c3F)s2)cc1OC.

What is the InChIKey of 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is ZTIUMMALJOZCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O4S/c1-29-13-7-6-10(8-14(13)30-2)31-9-15-26-27-18(32-15)25-17(28)24-12-5-3-4-11(16(12)20)19(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25,27,28).

What are the key properties of 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 472.42 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69446251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).