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

C19H17F3N4O4S — CID 11213189

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

1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 11213189) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
• PubChem CID: 11213189
• Molecular Formula: C19H17F3N4O4S
• Molecular Weight: 454.43 g/mol
• Exact Mass: 454.09
• IUPAC Name: 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
• SMILES: COc1ccc(Cc2nnc(NC(=O)Nc3cccc(OC(F)(F)F)c3)s2)cc1OC
• InChI: InChI=1S/C19H17F3N4O4S/c1-28-14-7-6-11(8-15(14)29-2)9-16-25-26-18(31-16)24-17(27)23-12-4-3-5-13(10-12)30-19(20,21)22/h3-8,10H,9H2,1-2H3,(H2,23,24,26,27)
• InChIKey: KVENLVNQGKCOPM-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 11213189) is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

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

The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea is COc1ccc(Cc2nnc(NC(=O)Nc3cccc(OC(F)(F)F)c3)s2)cc1OC.

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

The InChIKey is KVENLVNQGKCOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-28-14-7-6-11(8-15(14)29-2)9-16-25-26-18(31-16)24-17(27)23-12-4-3-5-13(10-12)30-19(20,21)22/h3-8,10H,9H2,1-2H3,(H2,23,24,26,27).

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

1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 454.43 g/mol, XLogP of 4.69, 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-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11213189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).