1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C13H10BrF3N4OS2 — CID 155525500

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 155525500) has the molecular formula C13H10BrF3N4OS2 and a molecular weight of 439.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 155525500
• Molecular Formula: C13H10BrF3N4OS2
• Molecular Weight: 439.28 g/mol
• Exact Mass: 437.94
• IUPAC Name: 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
• SMILES: C=CCSc1nnc(NC(=O)Nc2ccc(Br)cc2C(F)(F)F)s1
• InChI: InChI=1S/C13H10BrF3N4OS2/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22)
• InChIKey: ZNNHPLKVJWJVBU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.28
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 155525500) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is C=CCSc1nnc(NC(=O)Nc2ccc(Br)cc2C(F)(F)F)s1.

What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is ZNNHPLKVJWJVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4OS2/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22).

What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 439.28 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 155525500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).