[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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

C46H51Br2Cl10N11S4 — CID 158873372

About [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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 158873372) has the molecular formula C46H51Br2Cl10N11S4 and a molecular weight of 1400.60 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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: 158873372
• Molecular Formula: C46H51Br2Cl10N11S4
• Molecular Weight: 1400.60 g/mol
• Exact Mass: 1392.85
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.NCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C28H26Cl6N6S2.C10H12Cl2N4S2.C7H7Cl2N.CH4.2BrH/c29-21-3-1-17(5-23(21)31)9-39-13-35-27(36-14-39)41-11-19-7-25(33)26(34)8-20(19)12-42-28-37-15-40(16-38-28)10-18-2-4-22(30)24(32)6-18;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;8-6-2-1-5(4-10)3-7(6)9;;;/h1-8H,9-16H2,(H,35,36)(H,37,38);1-2H,3-4H2,(H3,13,14)(H3,15,16);1-3H,4,10H2;1H4;2*1H
• InChIKey: LLBFSCIBNAQBBV-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.60
LogP ≤ 5	16.32
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;6-[[4,5-dichloro-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 [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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 158873372) is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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 [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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 [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.NCc1ccc(Cl)c(Cl)c1.[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;6-[[4,5-dichloro-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 LLBFSCIBNAQBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl6N6S2.C10H12Cl2N4S2.C7H7Cl2N.CH4.2BrH/c29-21-3-1-17(5-23(21)31)9-39-13-35-27(36-14-39)41-11-19-7-25(33)26(34)8-20(19)12-42-28-37-15-40(16-38-28)10-18-2-4-22(30)24(32)6-18;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;8-6-2-1-5(4-10)3-7(6)9;;;/h1-8H,9-16H2,(H,35,36)(H,37,38);1-2H,3-4H2,(H3,13,14)(H3,15,16);1-3H,4,10H2;1H4;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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?

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;6-[[4,5-dichloro-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 1400.60 g/mol, XLogP of 16.32, 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;6-[[4,5-dichloro-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 158873372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).