[4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C53H52Br3Cl2F3N10S4 — CID 160617593

About [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

[4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 160617593) has the molecular formula C53H52Br3Cl2F3N10S4 and a molecular weight of 1324.95 g/mol. Its IUPAC name is [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

• Compound Name: [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• PubChem CID: 160617593
• Molecular Formula: C53H52Br3Cl2F3N10S4
• Molecular Weight: 1324.95 g/mol
• Exact Mass: 1320.01
• IUPAC Name: [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• SMILES: FC(F)(F)c1ccc(CSC2=NCN(CCc3ccccc3Cl)CN2)c(CSC2=NCN(CCc3ccccc3Cl)CN2)c1.N/C(=N\c1ccc(Br)cc1)SCc1ccc(Br)cc1CS/C(N)=N/c1ccc(Br)cc1
• InChI: InChI=1S/C31H33Cl2F3N6S2.C22H19Br3N4S2/c32-27-7-3-1-5-22(27)11-13-41-18-37-29(38-19-41)43-16-24-9-10-26(31(34,35)36)15-25(24)17-44-30-39-20-42(21-40-30)14-12-23-6-2-4-8-28(23)33;23-16-3-7-19(8-4-16)28-21(26)30-12-14-1-2-18(25)11-15(14)13-31-22(27)29-20-9-5-17(24)6-10-20/h1-10,15H,11-14,16-21H2,(H,37,38)(H,39,40);1-11H,12-13H2,(H2,26,28)(H2,27,29)
• InChIKey: RGHFVUIIMLKYRZ-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 132.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.95
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The IUPAC name of [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 160617593) is [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

What is the SMILES notation for [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The canonical SMILES for [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is FC(F)(F)c1ccc(CSC2=NCN(CCc3ccccc3Cl)CN2)c(CSC2=NCN(CCc3ccccc3Cl)CN2)c1.N/C(=N\c1ccc(Br)cc1)SCc1ccc(Br)cc1CS/C(N)=N/c1ccc(Br)cc1.

What is the InChIKey of [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The InChIKey is RGHFVUIIMLKYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2F3N6S2.C22H19Br3N4S2/c32-27-7-3-1-5-22(27)11-13-41-18-37-29(38-19-41)43-16-24-9-10-26(31(34,35)36)15-25(24)17-44-30-39-20-42(21-40-30)14-12-23-6-2-4-8-28(23)33;23-16-3-7-19(8-4-16)28-21(26)30-12-14-1-2-18(25)11-15(14)13-31-22(27)29-20-9-5-17(24)6-10-20/h1-10,15H,11-14,16-21H2,(H,37,38)(H,39,40);1-11H,12-13H2,(H2,26,28)(H2,27,29).

What are the key properties of [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

[4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 1324.95 g/mol, XLogP of 15.05, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 160617593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).