[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide

C46H53Br2Cl3F5N11S4 — CID 159757828

About [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide

[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide (PubChem CID 159757828) has the molecular formula C46H53Br2Cl3F5N11S4 and a molecular weight of 1249.43 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide
• PubChem CID: 159757828
• Molecular Formula: C46H53Br2Cl3F5N11S4
• Molecular Weight: 1249.43 g/mol
• Exact Mass: 1245.07
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide
• SMILES: Br.Br.C.Fc1ccc(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c1.NCc1ccc(F)c(Cl)c1.[H]/N=C(\N)SCc1ccc(F)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C28H27Cl2F3N6S2.C10H13FN4S2.C7H7ClFN.CH4.2BrH/c29-23-7-18(1-5-25(23)32)10-38-14-34-27(35-15-38)40-12-20-3-4-22(31)9-21(20)13-41-28-36-16-39(17-37-28)11-19-2-6-26(33)24(30)8-19;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;8-6-3-5(4-10)1-2-7(6)9;;;/h1-9H,10-17H2,(H,34,35)(H,36,37);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-3H,4,10H2;1H4;2*1H
• InChIKey: LNSSTYOCCUEFST-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.43
LogP ≤ 5	12.44
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;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide (CID 159757828) is [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide.

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

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide is Br.Br.C.Fc1ccc(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c1.NCc1ccc(F)c(Cl)c1.[H]/N=C(\N)SCc1ccc(F)cc1CS/C(N)=N/[H].

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

The InChIKey is LNSSTYOCCUEFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N6S2.C10H13FN4S2.C7H7ClFN.CH4.2BrH/c29-23-7-18(1-5-25(23)32)10-38-14-34-27(35-15-38)40-12-20-3-4-22(31)9-21(20)13-41-28-36-16-39(17-37-28)11-19-2-6-26(33)24(30)8-19;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;8-6-3-5(4-10)1-2-7(6)9;;;/h1-9H,10-17H2,(H,34,35)(H,36,37);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-3H,4,10H2;1H4;2*1H.

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

[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide has a molecular weight of 1249.43 g/mol, XLogP of 12.44, 13 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;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide is sourced from PubChem (CID 159757828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).