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

C49H64Br3Cl2N11S4 — CID 160655661

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

2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride (PubChem CID 160655661) has the molecular formula C49H64Br3Cl2N11S4 and a molecular weight of 1246.01 g/mol. Its IUPAC name is 2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride
• PubChem CID: 160655661
• Molecular Formula: C49H64Br3Cl2N11S4
• Molecular Weight: 1246.01 g/mol
• Exact Mass: 1241.12
• IUPAC Name: 2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride
• SMILES: Brc1cccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4cccc(Br)c4)CN3)NC2)c1.C.Cl.Cl.NCCc1cccc(Br)c1.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
• InChI: InChI=1S/C30H34Br2N6S2.C10H14N4S2.C8H10BrN.CH4.2ClH/c31-27-9-3-5-23(15-27)11-13-37-19-33-29(34-20-37)39-17-25-7-1-2-8-26(25)18-40-30-35-21-38(22-36-30)14-12-24-6-4-10-28(32)16-24;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;9-8-3-1-2-7(6-8)4-5-10;;;/h1-10,15-16H,11-14,17-22H2,(H,33,34)(H,35,36);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-3,6H,4-5,10H2;1H4;2*1H
• InChIKey: QVQICSHAGWAOMU-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.01
LogP ≤ 5	11.89
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-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride?

The IUPAC name of 2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride (CID 160655661) is 2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride.

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

The canonical SMILES for 2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride is Brc1cccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4cccc(Br)c4)CN3)NC2)c1.C.Cl.Cl.NCCc1cccc(Br)c1.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H].

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

The InChIKey is QVQICSHAGWAOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br2N6S2.C10H14N4S2.C8H10BrN.CH4.2ClH/c31-27-9-3-5-23(15-27)11-13-37-19-33-29(34-20-37)39-17-25-7-1-2-8-26(25)18-40-30-35-21-38(22-36-30)14-12-24-6-4-10-28(32)16-24;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;9-8-3-1-2-7(6-8)4-5-10;;;/h1-10,15-16H,11-14,17-22H2,(H,33,34)(H,35,36);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-3,6H,4-5,10H2;1H4;2*1H.

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

2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride has a molecular weight of 1246.01 g/mol, XLogP of 11.89, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)ethanamine;3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;methane;dihydrochloride is sourced from PubChem (CID 160655661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).