6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate

C94H125BrCl4F4N18OS7 — CID 158537076

About 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate

6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate (PubChem CID 158537076) has the molecular formula C94H125BrCl4F4N18OS7 and a molecular weight of 2045.34 g/mol. Its IUPAC name is 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate.

Molecular Properties

• Compound Name: 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate
• PubChem CID: 158537076
• Molecular Formula: C94H125BrCl4F4N18OS7
• Molecular Weight: 2045.34 g/mol
• Exact Mass: 2040.62
• IUPAC Name: 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate
• SMILES: Brc1ccc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)c1.Clc1cc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)cc1Cl.N/C(=N\c1ccc(F)cc1F)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)cc1F.[H]/N=C(\N)SCc1ccccc1CC(=O)CC
• InChI: InChI=1S/C30H47BrN6S2.C30H46Cl2N6S2.C22H16Cl2F4N4S2.C12H16N2OS/c31-28-12-11-26(18-38-29-32-20-36(21-33-29)15-13-24-7-3-1-4-8-24)27(17-28)19-39-30-34-22-37(23-35-30)16-14-25-9-5-2-6-10-25;31-27-15-25(17-39-29-33-19-37(20-34-29)13-11-23-7-3-1-4-8-23)26(16-28(27)32)18-40-30-35-21-38(22-36-30)14-12-24-9-5-2-6-10-24;23-15-5-11(9-33-21(29)31-19-3-1-13(25)7-17(19)27)12(6-16(15)24)10-34-22(30)32-20-4-2-14(26)8-18(20)28;1-2-11(15)7-9-5-3-4-6-10(9)8-16-12(13)14/h11-12,17,24-25H,1-10,13-16,18-23H2,(H,32,33)(H,34,35);15-16,23-24H,1-14,17-22H2,(H,33,34)(H,35,36);1-8H,9-10H2,(H2,29,31)(H2,30,32);3-6H,2,7-8H2,1H3,(H3,13,14)
• InChIKey: HOBMATRDWOKGOB-UHFFFAOYSA-N
• XLogP: 24.61
• TPSA: 254.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.34
LogP ≤ 5	24.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate?

The IUPAC name of 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate (CID 158537076) is 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate.

What is the SMILES notation for 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate?

The canonical SMILES for 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate is Brc1ccc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)c1.Clc1cc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)cc1Cl.N/C(=N\c1ccc(F)cc1F)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/c1ccc(F)cc1F.[H]/N=C(\N)SCc1ccccc1CC(=O)CC.

What is the InChIKey of 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate?

The InChIKey is HOBMATRDWOKGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BrN6S2.C30H46Cl2N6S2.C22H16Cl2F4N4S2.C12H16N2OS/c31-28-12-11-26(18-38-29-32-20-36(21-33-29)15-13-24-7-3-1-4-8-24)27(17-28)19-39-30-34-22-37(23-35-30)16-14-25-9-5-2-6-10-25;31-27-15-25(17-39-29-33-19-37(20-34-29)13-11-23-7-3-1-4-8-23)26(16-28(27)32)18-40-30-35-21-38(22-36-30)14-12-24-9-5-2-6-10-24;23-15-5-11(9-33-21(29)31-19-3-1-13(25)7-17(19)27)12(6-16(15)24)10-34-22(30)32-20-4-2-14(26)8-18(20)28;1-2-11(15)7-9-5-3-4-6-10(9)8-16-12(13)14/h11-12,17,24-25H,1-10,13-16,18-23H2,(H,32,33)(H,34,35);15-16,23-24H,1-14,17-22H2,(H,33,34)(H,35,36);1-8H,9-10H2,(H2,29,31)(H2,30,32);3-6H,2,7-8H2,1H3,(H3,13,14).

What are the key properties of 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate?

6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate has a molecular weight of 2045.34 g/mol, XLogP of 24.61, 31 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine;3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-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'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate;[2-(2-oxobutyl)phenyl]methyl carbamimidothioate is sourced from PubChem (CID 158537076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).