[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide

C36H53Br2Cl4N11S4 — CID 167680100

About [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide (PubChem CID 167680100) has the molecular formula C36H53Br2Cl4N11S4 and a molecular weight of 1069.78 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide
• PubChem CID: 167680100
• Molecular Formula: C36H53Br2Cl4N11S4
• Molecular Weight: 1069.78 g/mol
• Exact Mass: 1065.05
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide
• SMILES: Br.Br.Clc1cc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)cc1Cl.NCC1CC1.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C22H30Cl2N6S2.C10H12Cl2N4S2.C4H9N.2BrH/c23-19-5-17(9-31-21-25-11-29(12-26-21)7-15-1-2-15)18(6-20(19)24)10-32-22-27-13-30(14-28-22)8-16-3-4-16;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;5-3-4-1-2-4;;/h5-6,15-16H,1-4,7-14H2,(H,25,26)(H,27,28);1-2H,3-4H2,(H3,13,14)(H3,15,16);4H,1-3,5H2;2*1H
• InChIKey: XODQGFAPWVGJFU-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.78
LogP ≤ 5	9.39
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)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide (CID 167680100) is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide.

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

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide is Br.Br.Clc1cc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)cc1Cl.NCC1CC1.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide?

The InChIKey is XODQGFAPWVGJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N6S2.C10H12Cl2N4S2.C4H9N.2BrH/c23-19-5-17(9-31-21-25-11-29(12-26-21)7-15-1-2-15)18(6-20(19)24)10-32-22-27-13-30(14-28-22)8-16-3-4-16;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;5-3-4-1-2-4;;/h5-6,15-16H,1-4,7-14H2,(H,25,26)(H,27,28);1-2H,3-4H2,(H3,13,14)(H3,15,16);4H,1-3,5H2;2*1H.

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

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide has a molecular weight of 1069.78 g/mol, XLogP of 9.39, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrobromide is sourced from PubChem (CID 167680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).