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

C102H114Cl4F8N22S8 — CID 158124248

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

[2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 158124248) has the molecular formula C102H114Cl4F8N22S8 and a molecular weight of 2198.52 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• PubChem CID: 158124248
• Molecular Formula: C102H114Cl4F8N22S8
• Molecular Weight: 2198.52 g/mol
• Exact Mass: 2194.60
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• SMILES: Cc1ccc(C)c(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cc(C)ccc4C)CN3)NC2)c1.FC(F)(F)c1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1.Fc1cccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cccc(F)c4)CN3)NC2)c1.[H]/N=C(\N)SCc1ccc(C(F)(F)F)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C32H40N6S2.C31H31Cl4F3N6S2.C28H30F2N6S2.C11H13F3N4S2/c1-23-9-11-25(3)29(13-23)15-37-19-33-31(34-20-37)39-17-27-7-5-6-8-28(27)18-40-32-35-21-38(22-36-32)16-30-14-24(2)10-12-26(30)4;32-25-5-1-20(11-27(25)34)7-9-43-16-39-29(40-17-43)45-14-22-3-4-24(31(36,37)38)13-23(22)15-46-30-41-18-44(19-42-30)10-8-21-2-6-26(33)28(35)12-21;29-25-9-3-5-21(11-25)13-35-17-31-27(32-18-35)37-15-23-7-1-2-8-24(23)16-38-28-33-19-36(20-34-28)14-22-6-4-10-26(30)12-22;12-11(13,14)8-2-1-6(4-19-9(15)16)7(3-8)5-20-10(17)18/h5-14H,15-22H2,1-4H3,(H,33,34)(H,35,36);1-6,11-13H,7-10,14-19H2,(H,39,40)(H,41,42);1-12H,13-20H2,(H,31,32)(H,33,34);1-3H,4-5H2,(H3,15,16)(H3,17,18)
• InChIKey: FRYSOCZULVHIKQ-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2198.52
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 158124248) is [2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

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

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Cc1ccc(C)c(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cc(C)ccc4C)CN3)NC2)c1.FC(F)(F)c1ccc(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c(CSC2=NCN(CCc3ccc(Cl)c(Cl)c3)CN2)c1.Fc1cccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cccc(F)c4)CN3)NC2)c1.[H]/N=C(\N)SCc1ccc(C(F)(F)F)cc1CS/C(N)=N/[H].

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

The InChIKey is FRYSOCZULVHIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6S2.C31H31Cl4F3N6S2.C28H30F2N6S2.C11H13F3N4S2/c1-23-9-11-25(3)29(13-23)15-37-19-33-31(34-20-37)39-17-27-7-5-6-8-28(27)18-40-32-35-21-38(22-36-32)16-30-14-24(2)10-12-26(30)4;32-25-5-1-20(11-27(25)34)7-9-43-16-39-29(40-17-43)45-14-22-3-4-24(31(36,37)38)13-23(22)15-46-30-41-18-44(19-42-30)10-8-21-2-6-26(33)28(35)12-21;29-25-9-3-5-21(11-25)13-35-17-31-27(32-18-35)37-15-23-7-1-2-8-24(23)16-38-28-33-19-36(20-34-28)14-22-6-4-10-26(30)12-22;12-11(13,14)8-2-1-6(4-19-9(15)16)7(3-8)5-20-10(17)18/h5-14H,15-22H2,1-4H3,(H,33,34)(H,35,36);1-6,11-13H,7-10,14-19H2,(H,39,40)(H,41,42);1-12H,13-20H2,(H,31,32)(H,33,34);1-3H,4-5H2,(H3,15,16)(H3,17,18).

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

[2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 2198.52 g/mol, XLogP of 22.91, 30 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)-4-(trifluoromethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(2,5-dimethylphenyl)methyl]-6-[[2-[[3-[(2,5-dimethylphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;3-[(3-fluorophenyl)methyl]-6-[[2-[[3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 158124248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).