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

C36H55Br4N11S4 — CID 167678590

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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide (PubChem CID 167678590) has the molecular formula C36H55Br4N11S4 and a molecular weight of 1089.80 g/mol. Its IUPAC name is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide.

Molecular Properties

• Compound Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide
• PubChem CID: 167678590
• Molecular Formula: C36H55Br4N11S4
• Molecular Weight: 1089.80 g/mol
• Exact Mass: 1085.03
• IUPAC Name: [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide
• SMILES: Br.Br.Brc1ccc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)c1.NCC1CC1.[H]/N=C(\N)SCc1ccc(Br)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C22H31BrN6S2.C10H13BrN4S2.C4H9N.2BrH/c23-20-6-5-18(10-30-21-24-12-28(13-25-21)8-16-1-2-16)19(7-20)11-31-22-26-14-29(15-27-22)9-17-3-4-17;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;5-3-4-1-2-4;;/h5-7,16-17H,1-4,8-15H2,(H,24,25)(H,26,27);1-3H,4-5H2,(H3,12,13)(H3,14,15);4H,1-3,5H2;2*1H
• InChIKey: VYJKFIGNLMORRN-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.80
LogP ≤ 5	8.30
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-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide?

The IUPAC name of [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide (CID 167678590) is [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide.

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

The canonical SMILES for [4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide is Br.Br.Brc1ccc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)c1.NCC1CC1.[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-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide?

The InChIKey is VYJKFIGNLMORRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN6S2.C10H13BrN4S2.C4H9N.2BrH/c23-20-6-5-18(10-30-21-24-12-28(13-25-21)8-16-1-2-16)19(7-20)11-31-22-26-14-29(15-27-22)9-17-3-4-17;11-8-2-1-6(4-16-9(12)13)7(3-8)5-17-10(14)15;5-3-4-1-2-4;;/h5-7,16-17H,1-4,8-15H2,(H,24,25)(H,26,27);1-3H,4-5H2,(H3,12,13)(H3,14,15);4H,1-3,5H2;2*1H.

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

[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide has a molecular weight of 1089.80 g/mol, XLogP of 8.30, 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-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide is sourced from PubChem (CID 167678590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).