[2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C96H83Br4Cl12F3N18S8 — CID 167597629

About [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

[2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 167597629) has the molecular formula C96H83Br4Cl12F3N18S8 and a molecular weight of 2547.43 g/mol. Its IUPAC name is [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

• Compound Name: [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• PubChem CID: 167597629
• Molecular Formula: C96H83Br4Cl12F3N18S8
• Molecular Weight: 2547.43 g/mol
• Exact Mass: 2535.78
• IUPAC Name: [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• SMILES: Fc1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1.N/C(=N\c1ccc(Br)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(Br)cc1.N/C(=N\c1ccc(F)c(Cl)c1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)c(Cl)c1.N/C(=N\c1cccc(Br)c1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1cccc(Br)c1
• InChI: InChI=1S/C30H31Cl4FN6S2.2C22H18Br2Cl2N4S2.C22H16Cl4F2N4S2/c31-25-5-1-20(11-27(25)33)7-9-40-16-36-29(37-17-40)42-14-22-3-4-24(35)13-23(22)15-43-30-38-18-41(19-39-30)10-8-21-2-6-26(32)28(34)12-21;23-15-1-5-17(6-2-15)29-21(27)31-11-13-9-19(25)20(26)10-14(13)12-32-22(28)30-18-7-3-16(24)4-8-18;23-15-3-1-5-17(9-15)29-21(27)31-11-13-7-19(25)20(26)8-14(13)12-32-22(28)30-18-6-2-4-16(24)10-18;23-15-5-11(9-33-21(29)31-13-1-3-19(27)17(25)7-13)12(6-16(15)24)10-34-22(30)32-14-2-4-20(28)18(26)8-14/h1-6,11-13H,7-10,14-19H2,(H,36,37)(H,38,39);2*1-10H,11-12H2,(H2,27,29)(H2,28,30);1-8H,9-10H2,(H2,29,31)(H2,30,32)
• InChIKey: JHJJGFAHAXAYLL-UHFFFAOYSA-N
• XLogP: 32.64
• TPSA: 285.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2547.43
LogP ≤ 5	32.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The IUPAC name of [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 167597629) is [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

What is the SMILES notation for [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The canonical SMILES for [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1.N/C(=N\c1ccc(Br)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(Br)cc1.N/C(=N\c1ccc(F)c(Cl)c1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)c(Cl)c1.N/C(=N\c1cccc(Br)c1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1cccc(Br)c1.

What is the InChIKey of [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The InChIKey is JHJJGFAHAXAYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl4FN6S2.2C22H18Br2Cl2N4S2.C22H16Cl4F2N4S2/c31-25-5-1-20(11-27(25)33)7-9-40-16-36-29(37-17-40)42-14-22-3-4-24(35)13-23(22)15-43-30-38-18-41(19-39-30)10-8-21-2-6-26(32)28(34)12-21;23-15-1-5-17(6-2-15)29-21(27)31-11-13-9-19(25)20(26)10-14(13)12-32-22(28)30-18-7-3-16(24)4-8-18;23-15-3-1-5-17(9-15)29-21(27)31-11-13-7-19(25)20(26)8-14(13)12-32-22(28)30-18-6-2-4-16(24)10-18;23-15-5-11(9-33-21(29)31-13-1-3-19(27)17(25)7-13)12(6-16(15)24)10-34-22(30)32-14-2-4-20(28)18(26)8-14/h1-6,11-13H,7-10,14-19H2,(H,36,37)(H,38,39);2*1-10H,11-12H2,(H2,27,29)(H2,28,30);1-8H,9-10H2,(H2,29,31)(H2,30,32).

What are the key properties of [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

[2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 2547.43 g/mol, XLogP of 32.64, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;[2-[[N'-(4-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(4-bromophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;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-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 167597629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).