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

C49H81Br2Cl4N11S4 — CID 157106424

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

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide (PubChem CID 157106424) has the molecular formula C49H81Br2Cl4N11S4 and a molecular weight of 1254.15 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide
• PubChem CID: 157106424
• Molecular Formula: C49H81Br2Cl4N11S4
• Molecular Weight: 1254.15 g/mol
• Exact Mass: 1249.27
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide
• SMILES: Br.Br.C.Clc1cc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)cc1Cl.NCCC1CCCCC1.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C30H46Cl2N6S2.C10H12Cl2N4S2.C8H17N.CH4.2BrH/c31-27-15-25(17-39-29-33-19-37(20-34-29)13-11-23-7-3-1-4-8-23)26(16-28(27)32)18-40-30-35-21-38(22-36-30)14-12-24-9-5-2-6-10-24;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;9-7-6-8-4-2-1-3-5-8;;;/h15-16,23-24H,1-14,17-22H2,(H,33,34)(H,35,36);1-2H,3-4H2,(H3,13,14)(H3,15,16);8H,1-7,9H2;1H4;2*1H
• InChIKey: NAPIMIUGNSSPER-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1254.15
LogP ≤ 5	14.71
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;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide (CID 157106424) is [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide.

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

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide is Br.Br.C.Clc1cc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)cc1Cl.NCCC1CCCCC1.[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;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide?

The InChIKey is NAPIMIUGNSSPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46Cl2N6S2.C10H12Cl2N4S2.C8H17N.CH4.2BrH/c31-27-15-25(17-39-29-33-19-37(20-34-29)13-11-23-7-3-1-4-8-23)26(16-28(27)32)18-40-30-35-21-38(22-36-30)14-12-24-9-5-2-6-10-24;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;9-7-6-8-4-2-1-3-5-8;;;/h15-16,23-24H,1-14,17-22H2,(H,33,34)(H,35,36);1-2H,3-4H2,(H3,13,14)(H3,15,16);8H,1-7,9H2;1H4;2*1H.

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

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide has a molecular weight of 1254.15 g/mol, XLogP of 14.71, 16 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;2-cyclohexylethanamine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide is sourced from PubChem (CID 157106424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).