3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine

C106H101Cl8F11N20S8 — CID 167564643

About 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine

3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 167564643) has the molecular formula C106H101Cl8F11N20S8 and a molecular weight of 2404.25 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

• Compound Name: 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
• PubChem CID: 167564643
• Molecular Formula: C106H101Cl8F11N20S8
• Molecular Weight: 2404.25 g/mol
• Exact Mass: 2398.36
• IUPAC Name: 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
• SMILES: Cc1ccc(/N=C(\N)SCc2cc(Cl)c(Cl)cc2CS/C(N)=N/c2ccc(C)cc2)cc1.Fc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl.Fc1ccc(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c1.N/C(=N\c1ccc(F)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)cc1
• InChI: InChI=1S/C32H33F7N6S2.C28H26Cl4F2N6S2.C24H24Cl2N4S2.C22H18Cl2F2N4S2/c33-28-10-5-24(16-46-29-40-18-44(19-41-29)13-11-22-1-6-26(7-2-22)31(34,35)36)25(15-28)17-47-30-42-20-45(21-43-30)14-12-23-3-8-27(9-4-23)32(37,38)39;29-21-7-19(11-41-27-35-13-39(14-36-27)9-17-1-3-25(33)23(31)5-17)20(8-22(21)30)12-42-28-37-15-40(16-38-28)10-18-2-4-26(34)24(32)6-18;1-15-3-7-19(8-4-15)29-23(27)31-13-17-11-21(25)22(26)12-18(17)14-32-24(28)30-20-9-5-16(2)6-10-20;23-19-9-13(11-31-21(27)29-17-5-1-15(25)2-6-17)14(10-20(19)24)12-32-22(28)30-18-7-3-16(26)4-8-18/h1-10,15H,11-14,16-21H2,(H,40,41)(H,42,43);1-8H,9-16H2,(H,35,36)(H,37,38);3-12H,13-14H2,1-2H3,(H2,27,29)(H2,28,30);1-10H,11-12H2,(H2,27,29)(H2,28,30)
• InChIKey: FCSAACHPRQANOU-UHFFFAOYSA-N
• XLogP: 29.37
• TPSA: 264.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.25
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?

The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine (CID 167564643) is 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine.

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

The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine is Cc1ccc(/N=C(\N)SCc2cc(Cl)c(Cl)cc2CS/C(N)=N/c2ccc(C)cc2)cc1.Fc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl.Fc1ccc(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c1.N/C(=N\c1ccc(F)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)cc1.

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

The InChIKey is FCSAACHPRQANOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F7N6S2.C28H26Cl4F2N6S2.C24H24Cl2N4S2.C22H18Cl2F2N4S2/c33-28-10-5-24(16-46-29-40-18-44(19-41-29)13-11-22-1-6-26(7-2-22)31(34,35)36)25(15-28)17-47-30-42-20-45(21-43-30)14-12-23-3-8-27(9-4-23)32(37,38)39;29-21-7-19(11-41-27-35-13-39(14-36-27)9-17-1-3-25(33)23(31)5-17)20(8-22(21)30)12-42-28-37-15-40(16-38-28)10-18-2-4-26(34)24(32)6-18;1-15-3-7-19(8-4-15)29-23(27)31-13-17-11-21(25)22(26)12-18(17)14-32-24(28)30-20-9-5-16(2)6-10-20;23-19-9-13(11-31-21(27)29-17-5-1-15(25)2-6-17)14(10-20(19)24)12-32-22(28)30-18-7-3-16(26)4-8-18/h1-10,15H,11-14,16-21H2,(H,40,41)(H,42,43);1-8H,9-16H2,(H,35,36)(H,37,38);3-12H,13-14H2,1-2H3,(H2,27,29)(H2,28,30);1-10H,11-12H2,(H2,27,29)(H2,28,30).

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

3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 2404.25 g/mol, XLogP of 29.37, 30 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 167564643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).