[2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate

C78H71Cl2F11N16O2S8 — CID 159634984

About [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate

[2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate (PubChem CID 159634984) has the molecular formula C78H71Cl2F11N16O2S8 and a molecular weight of 1800.96 g/mol. Its IUPAC name is [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate.

Molecular Properties

• Compound Name: [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
• PubChem CID: 159634984
• Molecular Formula: C78H71Cl2F11N16O2S8
• Molecular Weight: 1800.96 g/mol
• Exact Mass: 1798.29
• IUPAC Name: [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
• SMILES: COc1ccc(/N=C(\N)SCc2ccc(F)cc2CS/C(N)=N/c2ccc(OC)cc2)cc1.N/C(=N\c1ccc(F)c(Cl)c1)SCc1ccc(F)cc1CS/C(N)=N/c1ccc(F)c(Cl)c1.N/C(=N\c1ccc(F)cc1F)SCc1ccc(F)cc1CS/C(N)=N/c1ccc(F)cc1F.[H]/N=C(\N)SCc1cc(F)c(F)cc1CS/C(N)=N/[H]
• InChI: InChI=1S/C24H25FN4O2S2.C22H17Cl2F3N4S2.C22H17F5N4S2.C10H12F2N4S2/c1-30-21-9-5-19(6-10-21)28-23(26)32-14-16-3-4-18(25)13-17(16)15-33-24(27)29-20-7-11-22(31-2)12-8-20;23-17-8-15(3-5-19(17)26)30-21(28)32-10-12-1-2-14(25)7-13(12)11-33-22(29)31-16-4-6-20(27)18(24)9-16;23-14-2-1-12(10-32-21(28)30-19-5-3-15(24)8-17(19)26)13(7-14)11-33-22(29)31-20-6-4-16(25)9-18(20)27;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16/h3-13H,14-15H2,1-2H3,(H2,26,28)(H2,27,29);2*1-9H,10-11H2,(H2,28,30)(H2,29,31);1-2H,3-4H2,(H3,13,14)(H3,15,16)
• InChIKey: MPPVRRGHIDDUHK-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 348.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1800.96
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

The IUPAC name of [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate (CID 159634984) is [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate.

What is the SMILES notation for [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

The canonical SMILES for [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate is COc1ccc(/N=C(\N)SCc2ccc(F)cc2CS/C(N)=N/c2ccc(OC)cc2)cc1.N/C(=N\c1ccc(F)c(Cl)c1)SCc1ccc(F)cc1CS/C(N)=N/c1ccc(F)c(Cl)c1.N/C(=N\c1ccc(F)cc1F)SCc1ccc(F)cc1CS/C(N)=N/c1ccc(F)cc1F.[H]/N=C(\N)SCc1cc(F)c(F)cc1CS/C(N)=N/[H].

What is the InChIKey of [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

The InChIKey is MPPVRRGHIDDUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S2.C22H17Cl2F3N4S2.C22H17F5N4S2.C10H12F2N4S2/c1-30-21-9-5-19(6-10-21)28-23(26)32-14-16-3-4-18(25)13-17(16)15-33-24(27)29-20-7-11-22(31-2)12-8-20;23-17-8-15(3-5-19(17)26)30-21(28)32-10-12-1-2-14(25)7-13(12)11-33-22(29)31-16-4-6-20(27)18(24)9-16;23-14-2-1-12(10-32-21(28)30-19-5-3-15(24)8-17(19)26)13(7-14)11-33-22(29)31-20-6-4-16(25)9-18(20)27;11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16/h3-13H,14-15H2,1-2H3,(H2,26,28)(H2,27,29);2*1-9H,10-11H2,(H2,28,30)(H2,29,31);1-2H,3-4H2,(H3,13,14)(H3,15,16).

What are the key properties of [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

[2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate has a molecular weight of 1800.96 g/mol, XLogP of 21.13, 24 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[4-fluoro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 159634984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).