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

C46H53Br4Cl6N11S4 — CID 158124144

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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide (PubChem CID 158124144) has the molecular formula C46H53Br4Cl6N11S4 and a molecular weight of 1420.61 g/mol. Its IUPAC name is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide.

Molecular Properties

• Compound Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide
• PubChem CID: 158124144
• Molecular Formula: C46H53Br4Cl6N11S4
• Molecular Weight: 1420.61 g/mol
• Exact Mass: 1412.82
• IUPAC Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide
• SMILES: Br.Br.C.Clc1ccc(CN2CN=C(SCc3ccc(Br)cc3CSC3=NCN(Cc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.NCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCc1ccc(Br)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C28H27BrCl4N6S2.C10H13BrN4S2.C7H7Cl2N.CH4.2BrH/c29-22-4-3-20(12-40-27-34-14-38(15-35-27)10-18-1-5-23(30)25(32)7-18)21(9-22)13-41-28-36-16-39(17-37-28)11-19-2-6-24(31)26(33)8-19;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;8-6-2-1-5(4-10)3-7(6)9;;;/h1-9H,10-17H2,(H,34,35)(H,36,37);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-3H,4,10H2;1H4;2*1H
• InChIKey: YNBNRQBJERHNGS-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1420.61
LogP ≤ 5	15.23
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-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide?

The IUPAC name of [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide (CID 158124144) is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide.

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

The canonical SMILES for [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide is Br.Br.C.Clc1ccc(CN2CN=C(SCc3ccc(Br)cc3CSC3=NCN(Cc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.NCc1ccc(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-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide?

The InChIKey is YNBNRQBJERHNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrCl4N6S2.C10H13BrN4S2.C7H7Cl2N.CH4.2BrH/c29-22-4-3-20(12-40-27-34-14-38(15-35-27)10-18-1-5-23(30)25(32)7-18)21(9-22)13-41-28-36-16-39(17-37-28)11-19-2-6-24(31)26(33)8-19;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;8-6-2-1-5(4-10)3-7(6)9;;;/h1-9H,10-17H2,(H,34,35)(H,36,37);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-3H,4,10H2;1H4;2*1H.

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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide has a molecular weight of 1420.61 g/mol, XLogP of 15.23, 13 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-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-dichlorophenyl)methanamine;methane;dihydrobromide is sourced from PubChem (CID 158124144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).