[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate

C96H103Cl8F3N18O2S8 — CID 167601838

About [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate

[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate (PubChem CID 167601838) has the molecular formula C96H103Cl8F3N18O2S8 and a molecular weight of 2138.16 g/mol. Its IUPAC name is [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate.

Molecular Properties

• Compound Name: [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
• PubChem CID: 167601838
• Molecular Formula: C96H103Cl8F3N18O2S8
• Molecular Weight: 2138.16 g/mol
• Exact Mass: 2132.37
• IUPAC Name: [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
• SMILES: COc1ccc(/N=C(\N)SCc2cc(Cl)c(Cl)cc2CS/C(N)=N/c2ccc(OC)cc2)cc1.Fc1ccc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)c1.N/C(=N\c1ccc(Cl)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(Cl)cc1.N/C(=N\c1ccc(F)c(Cl)c1)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H43FN6S2.C24H24Cl2N4O2S2.C22H18Cl4N4S2.C22H18Cl2F2N4S2/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;1-31-19-7-3-17(4-8-19)29-23(27)33-13-15-11-21(25)22(26)12-16(15)14-34-24(28)30-18-5-9-20(32-2)10-6-18;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;23-17-9-15(5-7-19(17)25)29-21(27)31-11-13-3-1-2-4-14(13)12-32-22(28)30-16-6-8-20(26)18(24)10-16/h11-13,22-23H,1-10,14-21H2,(H,30,31)(H,32,33);3-12H,13-14H2,1-2H3,(H2,27,29)(H2,28,30);2*1-10H,11-12H2,(H2,27,29)(H2,28,30)
• InChIKey: JVQWKGUDJRXROS-UHFFFAOYSA-N
• XLogP: 27.67
• TPSA: 304.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.16
LogP ≤ 5	27.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

The IUPAC name of [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate (CID 167601838) is [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate.

What is the SMILES notation for [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

The canonical SMILES for [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate is COc1ccc(/N=C(\N)SCc2cc(Cl)c(Cl)cc2CS/C(N)=N/c2ccc(OC)cc2)cc1.Fc1ccc(CSC2=NCN(CC3CCCCC3)CN2)c(CSC2=NCN(CC3CCCCC3)CN2)c1.N/C(=N\c1ccc(Cl)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(Cl)cc1.N/C(=N\c1ccc(F)c(Cl)c1)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1.

What is the InChIKey of [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

The InChIKey is JVQWKGUDJRXROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN6S2.C24H24Cl2N4O2S2.C22H18Cl4N4S2.C22H18Cl2F2N4S2/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;1-31-19-7-3-17(4-8-19)29-23(27)33-13-15-11-21(25)22(26)12-16(15)14-34-24(28)30-18-5-9-20(32-2)10-6-18;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;23-17-9-15(5-7-19(17)25)29-21(27)31-11-13-3-1-2-4-14(13)12-32-22(28)30-16-6-8-20(26)18(24)10-16/h11-13,22-23H,1-10,14-21H2,(H,30,31)(H,32,33);3-12H,13-14H2,1-2H3,(H2,27,29)(H2,28,30);2*1-10H,11-12H2,(H2,27,29)(H2,28,30).

What are the key properties of [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?

[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate has a molecular weight of 2138.16 g/mol, XLogP of 27.67, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;3-(cyclohexylmethyl)-6-[[2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methoxyphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 167601838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).