[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide

C52H60Br2Cl4F9N11S4 — CID 167667309

About [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide (PubChem CID 167667309) has the molecular formula C52H60Br2Cl4F9N11S4 and a molecular weight of 1440.00 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide
• PubChem CID: 167667309
• Molecular Formula: C52H60Br2Cl4F9N11S4
• Molecular Weight: 1440.00 g/mol
• Exact Mass: 1435.09
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide
• SMILES: Br.Br.C.FC(F)(F)c1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1.NCCc1ccc(C(F)(F)F)cc1.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C32H32Cl2F6N6S2.C10H12Cl2N4S2.C9H10F3N.CH4.2BrH/c33-27-13-23(15-47-29-41-17-45(18-42-29)11-9-21-1-5-25(6-2-21)31(35,36)37)24(14-28(27)34)16-48-30-43-19-46(20-44-30)12-10-22-3-7-26(8-4-22)32(38,39)40;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;10-9(11,12)8-3-1-7(2-4-8)5-6-13;;;/h1-8,13-14H,9-12,15-20H2,(H,41,42)(H,43,44);1-2H,3-4H2,(H3,13,14)(H3,15,16);1-4H,5-6,13H2;1H4;2*1H
• InChIKey: KPLWOWCAXCUCAD-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1440.00
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide (CID 167667309) is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide.

What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide?

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide is Br.Br.C.FC(F)(F)c1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1.NCCc1ccc(C(F)(F)F)cc1.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide?

The InChIKey is KPLWOWCAXCUCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F6N6S2.C10H12Cl2N4S2.C9H10F3N.CH4.2BrH/c33-27-13-23(15-47-29-41-17-45(18-42-29)11-9-21-1-5-25(6-2-21)31(35,36)37)24(14-28(27)34)16-48-30-43-19-46(20-44-30)12-10-22-3-7-26(8-4-22)32(38,39)40;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;10-9(11,12)8-3-1-7(2-4-8)5-6-13;;;/h1-8,13-14H,9-12,15-20H2,(H,41,42)(H,43,44);1-2H,3-4H2,(H3,13,14)(H3,15,16);1-4H,5-6,13H2;1H4;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide?

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide has a molecular weight of 1440.00 g/mol, XLogP of 15.58, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide is sourced from PubChem (CID 167667309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).