[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide

C52H65Br2F8N11S4 — CID 160619575

About [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide

[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide (PubChem CID 160619575) has the molecular formula C52H65Br2F8N11S4 and a molecular weight of 1284.23 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide
• PubChem CID: 160619575
• Molecular Formula: C52H65Br2F8N11S4
• Molecular Weight: 1284.23 g/mol
• Exact Mass: 1281.25
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide
• SMILES: Br.Br.C.Cc1cccc(CCN)c1.Fc1ccc(CSC2=NCN(CCc3cccc(C(F)(F)F)c3)CN2)c(CSC2=NCN(CCc3cccc(C(F)(F)F)c3)CN2)c1.[H]/N=C(\N)SCc1ccc(F)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C32H33F7N6S2.C10H13FN4S2.C9H13N.CH4.2BrH/c33-28-8-7-24(16-46-29-40-18-44(19-41-29)11-9-22-3-1-5-26(13-22)31(34,35)36)25(15-28)17-47-30-42-20-45(21-43-30)12-10-23-4-2-6-27(14-23)32(37,38)39;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;1-8-3-2-4-9(7-8)5-6-10;;;/h1-8,13-15H,9-12,16-21H2,(H,40,41)(H,42,43);1-3H,4-5H2,(H3,12,13)(H3,14,15);2-4,7H,5-6,10H2,1H3;1H4;2*1H
• InChIKey: CLPBCDZSLRNWNA-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1284.23
LogP ≤ 5	12.53
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-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide (CID 160619575) is [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide.

What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide?

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide is Br.Br.C.Cc1cccc(CCN)c1.Fc1ccc(CSC2=NCN(CCc3cccc(C(F)(F)F)c3)CN2)c(CSC2=NCN(CCc3cccc(C(F)(F)F)c3)CN2)c1.[H]/N=C(\N)SCc1ccc(F)cc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide?

The InChIKey is CLPBCDZSLRNWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F7N6S2.C10H13FN4S2.C9H13N.CH4.2BrH/c33-28-8-7-24(16-46-29-40-18-44(19-41-29)11-9-22-3-1-5-26(13-22)31(34,35)36)25(15-28)17-47-30-42-20-45(21-43-30)12-10-23-4-2-6-27(14-23)32(37,38)39;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;1-8-3-2-4-9(7-8)5-6-10;;;/h1-8,13-15H,9-12,16-21H2,(H,40,41)(H,42,43);1-3H,4-5H2,(H3,12,13)(H3,14,15);2-4,7H,5-6,10H2,1H3;1H4;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide?

[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide has a molecular weight of 1284.23 g/mol, XLogP of 12.53, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;6-[[4-fluoro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;methane;2-(3-methylphenyl)ethanamine;dihydrobromide is sourced from PubChem (CID 160619575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).