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

C55H79Cl2N11S4 — CID 157229660

About [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;2-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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 157229660) has the molecular formula C55H79Cl2N11S4 and a molecular weight of 1093.49 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;2-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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: 157229660
• Molecular Formula: C55H79Cl2N11S4
• Molecular Weight: 1093.49 g/mol
• Exact Mass: 1091.48
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;2-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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.CCc1ccc(CCN)cc1.CCc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(CC)cc4)CN3)NC2)cc1.Cl.Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
• InChI: InChI=1S/C34H44N6S2.C10H14N4S2.C10H15N.CH4.2ClH/c1-3-27-9-13-29(14-10-27)17-19-39-23-35-33(36-24-39)41-21-31-7-5-6-8-32(31)22-42-34-37-25-40(26-38-34)20-18-30-15-11-28(4-2)12-16-30;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;1-2-9-3-5-10(6-4-9)7-8-11;;;/h5-16H,3-4,17-26H2,1-2H3,(H,35,36)(H,37,38);1-4H,5-6H2,(H3,11,12)(H3,13,14);3-6H,2,7-8,11H2,1H3;1H4;2*1H
• InChIKey: GJTKGGPETUZVAD-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.49
LogP ≤ 5	11.29
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-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrochloride (CID 157229660) is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;2-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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.CCc1ccc(CCN)cc1.CCc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(CC)cc4)CN3)NC2)cc1.Cl.Cl.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;2-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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 GJTKGGPETUZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6S2.C10H14N4S2.C10H15N.CH4.2ClH/c1-3-27-9-13-29(14-10-27)17-19-39-23-35-33(36-24-39)41-21-31-7-5-6-8-32(31)22-42-34-37-25-40(26-38-34)20-18-30-15-11-28(4-2)12-16-30;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;1-2-9-3-5-10(6-4-9)7-8-11;;;/h5-16H,3-4,17-26H2,1-2H3,(H,35,36)(H,37,38);1-4H,5-6H2,(H3,11,12)(H3,13,14);3-6H,2,7-8,11H2,1H3;1H4;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;2-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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 1093.49 g/mol, XLogP of 11.29, 19 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-(4-ethylphenyl)ethanamine;3-[2-(4-ethylphenyl)ethyl]-6-[[2-[[3-[2-(4-ethylphenyl)ethyl]-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 157229660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).