[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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C112H125Br3Cl8F6N22S8 — CID 167652490

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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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 167652490) has the molecular formula C112H125Br3Cl8F6N22S8 and a molecular weight of 2673.25 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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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: 167652490
• Molecular Formula: C112H125Br3Cl8F6N22S8
• Molecular Weight: 2673.25 g/mol
• Exact Mass: 2664.32
• 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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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: Clc1cc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)cc1Cl.FC(F)(F)c1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1.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/C31H31Cl4F3N6S2.C31H33Cl2F3N6S2.C28H42Cl2N6S2.C22H19Br3N4S2/c32-25-5-1-20(11-27(25)34)7-9-43-16-39-29(40-17-43)45-14-22-3-4-24(31(36,37)38)13-23(22)15-46-30-41-18-44(19-42-30)10-8-21-2-6-26(33)28(35)12-21;32-27-7-3-1-5-22(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;29-25-11-23(15-37-27-31-17-35(18-32-27)13-21-7-3-1-4-8-21)24(12-26(25)30)16-38-28-33-19-36(20-34-28)14-22-9-5-2-6-10-22;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/h1-6,11-13H,7-10,14-19H2,(H,39,40)(H,41,42);1-10,15H,11-14,16-21H2,(H,37,38)(H,39,40);11-12,21-22H,1-10,13-20H2,(H,31,32)(H,33,34);1-11H,12-13H2,(H2,26,28)(H2,27,29)
• InChIKey: QTVTXMFOCWHHNE-UHFFFAOYSA-N
• XLogP: 30.65
• TPSA: 242.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2673.25
LogP ≤ 5	30.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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 167652490) 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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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 Clc1cc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)cc1Cl.FC(F)(F)c1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1.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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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 QTVTXMFOCWHHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl4F3N6S2.C31H33Cl2F3N6S2.C28H42Cl2N6S2.C22H19Br3N4S2/c32-25-5-1-20(11-27(25)34)7-9-43-16-39-29(40-17-43)45-14-22-3-4-24(31(36,37)38)13-23(22)15-46-30-41-18-44(19-42-30)10-8-21-2-6-26(33)28(35)12-21;32-27-7-3-1-5-22(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;29-25-11-23(15-37-27-31-17-35(18-32-27)13-21-7-3-1-4-8-21)24(12-26(25)30)16-38-28-33-19-36(20-34-28)14-22-9-5-2-6-10-22;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/h1-6,11-13H,7-10,14-19H2,(H,39,40)(H,41,42);1-10,15H,11-14,16-21H2,(H,37,38)(H,39,40);11-12,21-22H,1-10,13-20H2,(H,31,32)(H,33,34);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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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 2673.25 g/mol, XLogP of 30.65, 34 rotatable bonds, 8 hydrogen bond donors, and 28 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;3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)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 167652490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).