[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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate

C76H64Cl4F12N16S8 — CID 167675387

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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate (PubChem CID 167675387) has the molecular formula C76H64Cl4F12N16S8 and a molecular weight of 1827.78 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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate
• PubChem CID: 167675387
• Molecular Formula: C76H64Cl4F12N16S8
• Molecular Weight: 1827.78 g/mol
• Exact Mass: 1824.18
• 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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate
• SMILES: N/C(=N\c1ccc(Cl)cc1)SCc1cc(F)c(F)cc1CS/C(N)=N/c1ccc(Cl)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/C22H17Cl2F3N4S2.C22H18Cl2F2N4S2.C22H17F5N4S2.C10H12F2N4S2/c23-17-8-15(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;23-15-1-5-17(6-2-15)29-21(27)31-11-13-9-19(25)20(26)10-14(13)12-32-22(28)30-18-7-3-16(24)4-8-18;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/h1-9H,10-11H2,(H2,28,30)(H2,29,31);1-10H,11-12H2,(H2,27,29)(H2,28,30);1-9H,10-11H2,(H2,28,30)(H2,29,31);1-2H,3-4H2,(H3,13,14)(H3,15,16)
• InChIKey: USTBABXHMXPLEV-UHFFFAOYSA-N
• XLogP: 22.56
• TPSA: 330.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1827.78
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate (CID 167675387) 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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate is N/C(=N\c1ccc(Cl)cc1)SCc1cc(F)c(F)cc1CS/C(N)=N/c1ccc(Cl)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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate?

The InChIKey is USTBABXHMXPLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4S2.C22H18Cl2F2N4S2.C22H17F5N4S2.C10H12F2N4S2/c23-17-8-15(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;23-15-1-5-17(6-2-15)29-21(27)31-11-13-9-19(25)20(26)10-14(13)12-32-22(28)30-18-7-3-16(24)4-8-18;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/h1-9H,10-11H2,(H2,28,30)(H2,29,31);1-10H,11-12H2,(H2,27,29)(H2,28,30);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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate has a molecular weight of 1827.78 g/mol, XLogP of 22.56, 22 rotatable bonds, 10 hydrogen bond donors, and 16 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'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate is sourced from PubChem (CID 167675387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).