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

C46H55Cl8N11S4 — CID 167538542

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

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride (PubChem CID 167538542) has the molecular formula C46H55Cl8N11S4 and a molecular weight of 1173.91 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride
• PubChem CID: 167538542
• Molecular Formula: C46H55Cl8N11S4
• Molecular Weight: 1173.91 g/mol
• Exact Mass: 1169.10
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride
• SMILES: C.Cl.Cl.Clc1ccc(Cl)c(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cc(Cl)ccc4Cl)CN3)NC2)c1.NCc1cc(Cl)ccc1Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
• InChI: InChI=1S/C28H28Cl4N6S2.C10H14N4S2.C7H7Cl2N.CH4.2ClH/c29-23-5-7-25(31)21(9-23)11-37-15-33-27(34-16-37)39-13-19-3-1-2-4-20(19)14-40-28-35-17-38(18-36-28)12-22-10-24(30)6-8-26(22)32;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;8-6-1-2-7(9)5(3-6)4-10;;;/h1-10H,11-18H2,(H,33,34)(H,35,36);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-3H,4,10H2;1H4;2*1H
• InChIKey: ZYKSOIOTSULUSU-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.91
LogP ≤ 5	13.39
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)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride (CID 167538542) is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride.

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

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride is C.Cl.Cl.Clc1ccc(Cl)c(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4cc(Cl)ccc4Cl)CN3)NC2)c1.NCc1cc(Cl)ccc1Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H].

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

The InChIKey is ZYKSOIOTSULUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl4N6S2.C10H14N4S2.C7H7Cl2N.CH4.2ClH/c29-23-5-7-25(31)21(9-23)11-37-15-33-27(34-16-37)39-13-19-3-1-2-4-20(19)14-40-28-35-17-38(18-36-28)12-22-10-24(30)6-8-26(22)32;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;8-6-1-2-7(9)5(3-6)4-10;;;/h1-10H,11-18H2,(H,33,34)(H,35,36);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-3H,4,10H2;1H4;2*1H.

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

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride has a molecular weight of 1173.91 g/mol, XLogP of 13.39, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,5-dichlorophenyl)methanamine;3-[(2,5-dichlorophenyl)methyl]-6-[[2-[[3-[(2,5-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride is sourced from PubChem (CID 167538542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).