[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide

C46H77Br4N11S4 — CID 158855446

About [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide (PubChem CID 158855446) has the molecular formula C46H77Br4N11S4 and a molecular weight of 1232.08 g/mol. Its IUPAC name is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide.

Molecular Properties

• Compound Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide
• PubChem CID: 158855446
• Molecular Formula: C46H77Br4N11S4
• Molecular Weight: 1232.08 g/mol
• Exact Mass: 1227.20
• IUPAC Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide
• SMILES: Br.Br.Brc1ccc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)c1.C.NCC1CCCCC1.[H]/N=C(\N)SCc1ccc(Br)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C28H43BrN6S2.C10H13BrN4S2.C7H15N.CH4.2BrH/c29-26-12-11-24(16-36-27-30-18-34(19-31-27)14-22-7-3-1-4-8-22)25(13-26)17-37-28-32-20-35(21-33-28)15-23-9-5-2-6-10-23;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;8-6-7-4-2-1-3-5-7;;;/h11-13,22-23H,1-10,14-21H2,(H,30,31)(H,32,33);1-3H,4-5H2,(H3,12,13)(H3,14,15);7H,1-6,8H2;1H4;2*1H
• InChIKey: HTFCAGZMQBBSBJ-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1232.08
LogP ≤ 5	12.45
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 [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide?

The IUPAC name of [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide (CID 158855446) is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide.

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

The canonical SMILES for [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide is Br.Br.Brc1ccc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)c1.C.NCC1CCCCC1.[H]/N=C(\N)SCc1ccc(Br)cc1CS/C(N)=N/[H].

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

The InChIKey is HTFCAGZMQBBSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43BrN6S2.C10H13BrN4S2.C7H15N.CH4.2BrH/c29-26-12-11-24(16-36-27-30-18-34(19-31-27)14-22-7-3-1-4-8-22)25(13-26)17-37-28-32-20-35(21-33-28)15-23-9-5-2-6-10-23;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;8-6-7-4-2-1-3-5-7;;;/h11-13,22-23H,1-10,14-21H2,(H,30,31)(H,32,33);1-3H,4-5H2,(H3,12,13)(H3,14,15);7H,1-6,8H2;1H4;2*1H.

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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide has a molecular weight of 1232.08 g/mol, XLogP of 12.45, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclohexylmethanamine;methane;dihydrobromide is sourced from PubChem (CID 158855446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).