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

C47H55Cl2F6N11S4 — CID 167589893

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

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride (PubChem CID 167589893) has the molecular formula C47H55Cl2F6N11S4 and a molecular weight of 1087.20 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride
• PubChem CID: 167589893
• Molecular Formula: C47H55Cl2F6N11S4
• Molecular Weight: 1087.20 g/mol
• Exact Mass: 1085.28
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride
• SMILES: Cl.Cl.Fc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(F)c(F)c4)CN3)NC2)cc1F.NCc1ccc(F)c(F)c1.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H]
• InChI: InChI=1S/C30H32F4N6S2.C10H14N4S2.C7H7F2N.2ClH/c31-25-7-5-21(13-27(25)33)9-11-39-17-35-29(36-18-39)41-15-23-3-1-2-4-24(23)16-42-30-37-19-40(20-38-30)12-10-22-6-8-26(32)28(34)14-22;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;8-6-2-1-5(4-10)3-7(6)9;;/h1-8,13-14H,9-12,15-20H2,(H,35,36)(H,37,38);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-3H,4,10H2;2*1H
• InChIKey: UOSFWMJTFONJBC-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 181.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1087.20
LogP ≤ 5	9.75
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;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride (CID 167589893) is [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride.

What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride?

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride is Cl.Cl.Fc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(F)c(F)c4)CN3)NC2)cc1F.NCc1ccc(F)c(F)c1.[H]/N=C(\N)SCc1ccccc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride?

The InChIKey is UOSFWMJTFONJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N6S2.C10H14N4S2.C7H7F2N.2ClH/c31-25-7-5-21(13-27(25)33)9-11-39-17-35-29(36-18-39)41-15-23-3-1-2-4-24(23)16-42-30-37-19-40(20-38-30)12-10-22-6-8-26(32)28(34)14-22;11-9(12)15-5-7-3-1-2-4-8(7)6-16-10(13)14;8-6-2-1-5(4-10)3-7(6)9;;/h1-8,13-14H,9-12,15-20H2,(H,35,36)(H,37,38);1-4H,5-6H2,(H3,11,12)(H3,13,14);1-3H,4,10H2;2*1H.

What are the key properties of [2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride?

[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride has a molecular weight of 1087.20 g/mol, XLogP of 9.75, 15 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;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride is sourced from PubChem (CID 167589893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).