1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

C17H10Cl3F3N4OS2 — CID 154574349

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 154574349) has the molecular formula C17H10Cl3F3N4OS2 and a molecular weight of 513.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 154574349
• Molecular Formula: C17H10Cl3F3N4OS2
• Molecular Weight: 513.78 g/mol
• Exact Mass: 511.93
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C17H10Cl3F3N4OS2/c18-9-2-1-8(13(20)5-9)7-29-16-27-26-15(30-16)25-14(28)24-10-3-4-12(19)11(6-10)17(21,22)23/h1-6H,7H2,(H2,24,25,26,28)
• InChIKey: MAYSXDPBNMDLPL-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.78
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 154574349) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is MAYSXDPBNMDLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F3N4OS2/c18-9-2-1-8(13(20)5-9)7-29-16-27-26-15(30-16)25-14(28)24-10-3-4-12(19)11(6-10)17(21,22)23/h1-6H,7H2,(H2,24,25,26,28).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 513.78 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 154574349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).