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

C96H86Br2Cl10F4N18S8 — CID 158519073

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

[2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate (PubChem CID 158519073) has the molecular formula C96H86Br2Cl10F4N18S8 and a molecular weight of 2338.74 g/mol. Its IUPAC name is [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate.

Molecular Properties

• Compound Name: [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate
• PubChem CID: 158519073
• Molecular Formula: C96H86Br2Cl10F4N18S8
• Molecular Weight: 2338.74 g/mol
• Exact Mass: 2330.02
• IUPAC Name: [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate
• SMILES: Cc1ccc(/N=C(\N)SCc2cc(Cl)c(Cl)cc2CS/C(N)=N/c2ccc(C)cc2)cc1.Fc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl.N/C(=N\c1ccc(F)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)cc1.N/C(=N\c1cccc(Br)c1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1cccc(Br)c1
• InChI: InChI=1S/C28H26Cl4F2N6S2.C24H24Cl2N4S2.C22H18Br2Cl2N4S2.C22H18Cl2F2N4S2/c29-21-7-19(11-41-27-35-13-39(14-36-27)9-17-1-3-25(33)23(31)5-17)20(8-22(21)30)12-42-28-37-15-40(16-38-28)10-18-2-4-26(34)24(32)6-18;1-15-3-7-19(8-4-15)29-23(27)31-13-17-11-21(25)22(26)12-18(17)14-32-24(28)30-20-9-5-16(2)6-10-20;23-15-3-1-5-17(9-15)29-21(27)31-11-13-7-19(25)20(26)8-14(13)12-32-22(28)30-18-6-2-4-16(24)10-18;23-19-9-13(11-31-21(27)29-17-5-1-15(25)2-6-17)14(10-20(19)24)12-32-22(28)30-18-7-3-16(26)4-8-18/h1-8H,9-16H2,(H,35,36)(H,37,38);3-12H,13-14H2,1-2H3,(H2,27,29)(H2,28,30);2*1-10H,11-12H2,(H2,27,29)(H2,28,30)
• InChIKey: HLZMEOHOMRCGHC-UHFFFAOYSA-N
• XLogP: 30.48
• TPSA: 285.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2338.74
LogP ≤ 5	30.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate (CID 158519073) is [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate.

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

The canonical SMILES for [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate is Cc1ccc(/N=C(\N)SCc2cc(Cl)c(Cl)cc2CS/C(N)=N/c2ccc(C)cc2)cc1.Fc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl.N/C(=N\c1ccc(F)cc1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)cc1.N/C(=N\c1cccc(Br)c1)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1cccc(Br)c1.

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

The InChIKey is HLZMEOHOMRCGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl4F2N6S2.C24H24Cl2N4S2.C22H18Br2Cl2N4S2.C22H18Cl2F2N4S2/c29-21-7-19(11-41-27-35-13-39(14-36-27)9-17-1-3-25(33)23(31)5-17)20(8-22(21)30)12-42-28-37-15-40(16-38-28)10-18-2-4-26(34)24(32)6-18;1-15-3-7-19(8-4-15)29-23(27)31-13-17-11-21(25)22(26)12-18(17)14-32-24(28)30-20-9-5-16(2)6-10-20;23-15-3-1-5-17(9-15)29-21(27)31-11-13-7-19(25)20(26)8-14(13)12-32-22(28)30-18-6-2-4-16(24)10-18;23-19-9-13(11-31-21(27)29-17-5-1-15(25)2-6-17)14(10-20(19)24)12-32-22(28)30-18-7-3-16(26)4-8-18/h1-8H,9-16H2,(H,35,36)(H,37,38);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-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate?

[2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate has a molecular weight of 2338.74 g/mol, XLogP of 30.48, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate is sourced from PubChem (CID 158519073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).