[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride

C49H58Cl3F6N11S4 — CID 167678081

About [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride (PubChem CID 167678081) has the molecular formula C49H58Cl3F6N11S4 and a molecular weight of 1149.69 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride
• PubChem CID: 167678081
• Molecular Formula: C49H58Cl3F6N11S4
• Molecular Weight: 1149.69 g/mol
• Exact Mass: 1147.27
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride
• SMILES: Cl.Cl.FC(F)(F)c1cccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4cccc(C(F)(F)F)c4)CN3)NC2)c1.NCc1ccc(Cl)cc1.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
• InChI: InChI=1S/C32H34F6N6S2.C10H14N4S2.C7H8ClN.2ClH/c33-31(34,35)27-9-3-5-23(15-27)11-13-43-19-39-29(40-20-43)45-17-25-7-1-2-8-26(25)18-46-30-41-21-44(22-42-30)14-12-24-6-4-10-28(16-24)32(36,37)38;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;8-7-3-1-6(5-9)2-4-7;;/h1-10,15-16H,11-14,17-22H2,(H,39,40)(H,41,42);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-4H,5,9H2;2*1H
• InChIKey: SOPPHHRROOYIQA-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.69
LogP ≤ 5	11.61
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)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride (CID 167678081) is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride.

What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride is Cl.Cl.FC(F)(F)c1cccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4cccc(C(F)(F)F)c4)CN3)NC2)c1.NCc1ccc(Cl)cc1.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?

The InChIKey is SOPPHHRROOYIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N6S2.C10H14N4S2.C7H8ClN.2ClH/c33-31(34,35)27-9-3-5-23(15-27)11-13-43-19-39-29(40-20-43)45-17-25-7-1-2-8-26(25)18-46-30-41-21-44(22-42-30)14-12-24-6-4-10-28(16-24)32(36,37)38;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;8-7-3-1-6(5-9)2-4-7;;/h1-10,15-16H,11-14,17-22H2,(H,39,40)(H,41,42);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-4H,5,9H2;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride?

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride has a molecular weight of 1149.69 g/mol, XLogP of 11.61, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-chlorophenyl)methanamine;3-[2-[3-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride is sourced from PubChem (CID 167678081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).