[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide

C52H62Br2F11N11S4 — CID 167603855

About [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide

[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide (PubChem CID 167603855) has the molecular formula C52H62Br2F11N11S4 and a molecular weight of 1338.20 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide
• PubChem CID: 167603855
• Molecular Formula: C52H62Br2F11N11S4
• Molecular Weight: 1338.20 g/mol
• Exact Mass: 1335.23
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide
• SMILES: Br.Br.C.Fc1ccc(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c1.NCCc1ccc(C(F)(F)F)cc1.[H]/N=C(\N)SCc1ccc(F)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C32H33F7N6S2.C10H13FN4S2.C9H10F3N.CH4.2BrH/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;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;10-9(11,12)8-3-1-7(2-4-8)5-6-13;;;/h1-10,15H,11-14,16-21H2,(H,40,41)(H,42,43);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-4H,5-6,13H2;1H4;2*1H
• InChIKey: ATKXUEJXDJTSRH-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1338.20
LogP ≤ 5	13.25
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-[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-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide (CID 167603855) is [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide.

What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide?

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide is Br.Br.C.Fc1ccc(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c(CSC2=NCN(CCc3ccc(C(F)(F)F)cc3)CN2)c1.NCCc1ccc(C(F)(F)F)cc1.[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-[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 ATKXUEJXDJTSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F7N6S2.C10H13FN4S2.C9H10F3N.CH4.2BrH/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;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;10-9(11,12)8-3-1-7(2-4-8)5-6-13;;;/h1-10,15H,11-14,16-21H2,(H,40,41)(H,42,43);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-4H,5-6,13H2;1H4;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide?

[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl 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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide has a molecular weight of 1338.20 g/mol, XLogP of 13.25, 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-[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 167603855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).