[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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

C52H62Br4F9N11S4 — CID 167660872

About [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 167660872) has the molecular formula C52H62Br4F9N11S4 and a molecular weight of 1460.01 g/mol. Its IUPAC name is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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: 167660872
• Molecular Formula: C52H62Br4F9N11S4
• Molecular Weight: 1460.01 g/mol
• Exact Mass: 1455.07
• IUPAC Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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(SCc3ccc(Br)cc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1.NCCc1ccc(C(F)(F)F)cc1.[H]/N=C(\N)SCc1ccc(Br)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C32H33BrF6N6S2.C10H13BrN4S2.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: XGEOCOXFBWXPRV-UHFFFAOYSA-N
• XLogP: 14.49
• 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	1460.01
LogP ≤ 5	14.49
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 [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 167660872) is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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(SCc3ccc(Br)cc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1.NCCc1ccc(C(F)(F)F)cc1.[H]/N=C(\N)SCc1ccc(Br)cc1CS/C(N)=N/[H].

What is the InChIKey of [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 XGEOCOXFBWXPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrF6N6S2.C10H13BrN4S2.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 [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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?

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 1460.01 g/mol, XLogP of 14.49, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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 167660872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).