3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine

C104H122Cl2FN27S13 — CID 159636491

About 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine

3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine (PubChem CID 159636491) has the molecular formula C104H122Cl2FN27S13 and a molecular weight of 2257.08 g/mol. Its IUPAC name is 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

• Compound Name: 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine
• PubChem CID: 159636491
• Molecular Formula: C104H122Cl2FN27S13
• Molecular Weight: 2257.08 g/mol
• Exact Mass: 2253.61
• IUPAC Name: 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine
• SMILES: Clc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(Cl)cc4)CN3)NC2)cc1.[H]/N=C(\N)SCc1ccc(C)cc1CS/C(N)=N/[H].[H]/N=C(\N)SCc1cccc(F)c1CS/C(N)=N/[H].[H]/N=C(\N)SCc1cscc1CS/C(N)=N/[H].c1ccc(CN2CCC(SCc3ccccc3CSC3=NCN(Cc4ccccc4)CN3)=NC2)cc1.c1cnc(SCc2ccccc2CSc2ncccn2)nc1
• InChI: InChI=1S/C30H34Cl2N6S2.C29H33N5S2.C16H14N4S2.C11H16N4S2.C10H13FN4S2.C8H12N4S3/c31-27-9-5-23(6-10-27)13-15-37-19-33-29(34-20-37)39-17-25-3-1-2-4-26(25)18-40-30-35-21-38(22-36-30)16-14-24-7-11-28(32)12-8-24;1-3-9-24(10-4-1)17-33-16-15-28(30-21-33)35-19-26-13-7-8-14-27(26)20-36-29-31-22-34(23-32-29)18-25-11-5-2-6-12-25;1-2-6-14(12-22-16-19-9-4-10-20-16)13(5-1)11-21-15-17-7-3-8-18-15;1-7-2-3-8(5-16-10(12)13)9(4-7)6-17-11(14)15;11-8-3-1-2-6(4-16-9(12)13)7(8)5-17-10(14)15;9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12/h1-12H,13-22H2,(H,33,34)(H,35,36);1-14H,15-23H2,(H,31,32);1-10H,11-12H2;2-4H,5-6H2,1H3,(H3,12,13)(H3,14,15);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-2H,3-4H2,(H3,9,10)(H3,11,12)
• InChIKey: MPUUCACBLOWRSA-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 449.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.08
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

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 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine?

The IUPAC name of 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine (CID 159636491) is 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine.

What is the SMILES notation for 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine?

The canonical SMILES for 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine is Clc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(Cl)cc4)CN3)NC2)cc1.[H]/N=C(\N)SCc1ccc(C)cc1CS/C(N)=N/[H].[H]/N=C(\N)SCc1cccc(F)c1CS/C(N)=N/[H].[H]/N=C(\N)SCc1cscc1CS/C(N)=N/[H].c1ccc(CN2CCC(SCc3ccccc3CSC3=NCN(Cc4ccccc4)CN3)=NC2)cc1.c1cnc(SCc2ccccc2CSc2ncccn2)nc1.

What is the InChIKey of 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine?

The InChIKey is MPUUCACBLOWRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6S2.C29H33N5S2.C16H14N4S2.C11H16N4S2.C10H13FN4S2.C8H12N4S3/c31-27-9-5-23(6-10-27)13-15-37-19-33-29(34-20-37)39-17-25-3-1-2-4-26(25)18-40-30-35-21-38(22-36-30)16-14-24-7-11-28(32)12-8-24;1-3-9-24(10-4-1)17-33-16-15-28(30-21-33)35-19-26-13-7-8-14-27(26)20-36-29-31-22-34(23-32-29)18-25-11-5-2-6-12-25;1-2-6-14(12-22-16-19-9-4-10-20-16)13(5-1)11-21-15-17-7-3-8-18-15;1-7-2-3-8(5-16-10(12)13)9(4-7)6-17-11(14)15;11-8-3-1-2-6(4-16-9(12)13)7(8)5-17-10(14)15;9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12/h1-12H,13-22H2,(H,33,34)(H,35,36);1-14H,15-23H2,(H,31,32);1-10H,11-12H2;2-4H,5-6H2,1H3,(H3,12,13)(H3,14,15);1-3H,4-5H2,(H3,12,13)(H3,14,15);1-2H,3-4H2,(H3,9,10)(H3,11,12).

What are the key properties of 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine?

3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine has a molecular weight of 2257.08 g/mol, XLogP of 22.27, 36 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-[[2-[(3-benzyl-4,5-dihydro-2H-pyrimidin-6-yl)sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[2-(carbamimidoylsulfanylmethyl)-3-fluorophenyl]methyl carbamimidothioate;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;2-[[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 159636491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).