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

C52H73Cl2N11O6S4 — CID 158333355

About [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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 158333355) has the molecular formula C52H73Cl2N11O6S4 and a molecular weight of 1147.40 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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: 158333355
• Molecular Formula: C52H73Cl2N11O6S4
• Molecular Weight: 1147.40 g/mol
• Exact Mass: 1145.40
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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.COc1ccc(CN)c(OC)c1.COc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(OC)cc4OC)CN3)NC2)c(OC)c1.Cl.Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
• InChI: InChI=1S/C32H40N6O4S2.C10H14N4S2.C9H13NO2.CH4.2ClH/c1-39-27-11-9-23(29(13-27)41-3)15-37-19-33-31(34-20-37)43-17-25-7-5-6-8-26(25)18-44-32-35-21-38(22-36-32)16-24-10-12-28(40-2)14-30(24)42-4;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;;;/h5-14H,15-22H2,1-4H3,(H,33,34)(H,35,36);1-4H,5-6H2,(H3,11,12)(H3,13,14);3-5H,6,10H2,1-2H3;1H4;2*1H
• InChIKey: VSEJRYZYZNDHFX-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 236.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.40
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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 158333355) is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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.COc1ccc(CN)c(OC)c1.COc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(OC)cc4OC)CN3)NC2)c(OC)c1.Cl.Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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 VSEJRYZYZNDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4S2.C10H14N4S2.C9H13NO2.CH4.2ClH/c1-39-27-11-9-23(29(13-27)41-3)15-37-19-33-31(34-20-37)43-17-25-7-5-6-8-26(25)18-44-32-35-21-38(22-36-32)16-24-10-12-28(40-2)14-30(24)42-4;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;1-11-8-4-3-7(6-10)9(5-8)12-2;;;/h5-14H,15-22H2,1-4H3,(H,33,34)(H,35,36);1-4H,5-6H2,(H3,11,12)(H3,13,14);3-5H,6,10H2,1-2H3;1H4;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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 1147.40 g/mol, XLogP of 9.52, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(2,4-dimethoxyphenyl)methanamine;3-[(2,4-dimethoxyphenyl)methyl]-6-[[2-[[3-[(2,4-dimethoxyphenyl)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 158333355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).