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

C48H55Br4Cl6N11S4 — CID 159755946

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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide (PubChem CID 159755946) has the molecular formula C48H55Br4Cl6N11S4 and a molecular weight of 1446.65 g/mol. Its IUPAC name is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide.

Molecular Properties

• Compound Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide
• PubChem CID: 159755946
• Molecular Formula: C48H55Br4Cl6N11S4
• Molecular Weight: 1446.65 g/mol
• Exact Mass: 1438.84
• IUPAC Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide
• SMILES: Br.Br.Clc1ccc(CCN2CN=C(SCc3ccc(Br)cc3CSC3=NCN(CCc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.NCCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCc1ccc(Br)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C30H31BrCl4N6S2.C10H13BrN4S2.C8H9Cl2N.2BrH/c31-24-4-3-22(14-42-29-36-16-40(17-37-29)9-7-20-1-5-25(32)27(34)11-20)23(13-24)15-43-30-38-18-41(19-39-30)10-8-21-2-6-26(33)28(35)12-21;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;9-7-2-1-6(3-4-11)5-8(7)10;;/h1-6,11-13H,7-10,14-19H2,(H,36,37)(H,38,39);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-2,5H,3-4,11H2;2*1H
• InChIKey: ABFDQSTZRSLDDZ-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1446.65
LogP ≤ 5	14.72
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-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide?

The IUPAC name of [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide (CID 159755946) is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide.

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

The canonical SMILES for [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide is Br.Br.Clc1ccc(CCN2CN=C(SCc3ccc(Br)cc3CSC3=NCN(CCc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.NCCc1ccc(Cl)c(Cl)c1.[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-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide?

The InChIKey is ABFDQSTZRSLDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrCl4N6S2.C10H13BrN4S2.C8H9Cl2N.2BrH/c31-24-4-3-22(14-42-29-36-16-40(17-37-29)9-7-20-1-5-25(32)27(34)11-20)23(13-24)15-43-30-38-18-41(19-39-30)10-8-21-2-6-26(33)28(35)12-21;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;9-7-2-1-6(3-4-11)5-8(7)10;;/h1-6,11-13H,7-10,14-19H2,(H,36,37)(H,38,39);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-2,5H,3-4,11H2;2*1H.

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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide has a molecular weight of 1446.65 g/mol, XLogP of 14.72, 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-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide is sourced from PubChem (CID 159755946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).