4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)

C118H113N39S13 — CID 159615578

About 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)

4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile) (PubChem CID 159615578) has the molecular formula C118H113N39S13 and a molecular weight of 2494.35 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile).

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)
• PubChem CID: 159615578
• Molecular Formula: C118H113N39S13
• Molecular Weight: 2494.35 g/mol
• Exact Mass: 2491.64
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)
• SMILES: CN(C)CCNc1nc(Nc2ncc(-c3ccccc3)s2)nc(Sc2ccccc2)n1.N#CCCN1CCN(c2nc(Nc3ncc(-c4ccccc4)s3)nc(Sc3ccccc3)n2)CC1.N#CCCN1CCN(c2nc(Nc3ncc(-c4cccs4)s3)nc(Sc3ccccc3)n2)CC1.N#CCCN1CCN(c2nc(Nc3ncc(-c4cccs4)s3)nc(Sc3ccccc3)n2)CC1.c1ccc(Sc2nc(Nc3ncc(-c4cccs4)s3)nc(N3CCN(c4ccncc4)CC3)n2)cc1
• InChI: InChI=1S/C25H22N8S3.C25H24N8S2.2C23H22N8S3.C22H23N7S2/c1-2-5-19(6-3-1)35-25-30-22(29-24-27-17-21(36-24)20-7-4-16-34-20)28-23(31-25)33-14-12-32(13-15-33)18-8-10-26-11-9-18;26-12-7-13-32-14-16-33(17-15-32)23-28-22(30-25(31-23)34-20-10-5-2-6-11-20)29-24-27-18-21(35-24)19-8-3-1-4-9-19;2*24-9-5-10-30-11-13-31(14-12-30)21-26-20(28-23(29-21)33-17-6-2-1-3-7-17)27-22-25-16-19(34-22)18-8-4-15-32-18;1-29(2)14-13-23-19-25-20(28-22(26-19)30-17-11-7-4-8-12-17)27-21-24-15-18(31-21)16-9-5-3-6-10-16/h1-11,16-17H,12-15H2,(H,27,28,29,30,31);1-6,8-11,18H,7,13-17H2,(H,27,28,29,30,31);2*1-4,6-8,15-16H,5,10-14H2,(H,25,26,27,28,29);3-12,15H,13-14H2,1-2H3,(H2,23,24,25,26,27,28)
• InChIKey: MNFYOUUKZIBVCF-UHFFFAOYSA-N
• XLogP: 25.44
• TPSA: 443.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 40
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2494.35
LogP ≤ 5	25.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile) (CID 159615578) is 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile).

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile) is CN(C)CCNc1nc(Nc2ncc(-c3ccccc3)s2)nc(Sc2ccccc2)n1.N#CCCN1CCN(c2nc(Nc3ncc(-c4ccccc4)s3)nc(Sc3ccccc3)n2)CC1.N#CCCN1CCN(c2nc(Nc3ncc(-c4cccs4)s3)nc(Sc3ccccc3)n2)CC1.N#CCCN1CCN(c2nc(Nc3ncc(-c4cccs4)s3)nc(Sc3ccccc3)n2)CC1.c1ccc(Sc2nc(Nc3ncc(-c4cccs4)s3)nc(N3CCN(c4ccncc4)CC3)n2)cc1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)?

The InChIKey is MNFYOUUKZIBVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8S3.C25H24N8S2.2C23H22N8S3.C22H23N7S2/c1-2-5-19(6-3-1)35-25-30-22(29-24-27-17-21(36-24)20-7-4-16-34-20)28-23(31-25)33-14-12-32(13-15-33)18-8-10-26-11-9-18;26-12-7-13-32-14-16-33(17-15-32)23-28-22(30-25(31-23)34-20-10-5-2-6-11-20)29-24-27-18-21(35-24)19-8-3-1-4-9-19;2*24-9-5-10-30-11-13-31(14-12-30)21-26-20(28-23(29-21)33-17-6-2-1-3-7-17)27-22-25-16-19(34-22)18-8-4-15-32-18;1-29(2)14-13-23-19-25-20(28-22(26-19)30-17-11-7-4-8-12-17)27-21-24-15-18(31-21)16-9-5-3-6-10-16/h1-11,16-17H,12-15H2,(H,27,28,29,30,31);1-6,8-11,18H,7,13-17H2,(H,27,28,29,30,31);2*1-4,6-8,15-16H,5,10-14H2,(H,25,26,27,28,29);3-12,15H,13-14H2,1-2H3,(H2,23,24,25,26,27,28).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile)?

4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile) has a molecular weight of 2494.35 g/mol, XLogP of 25.44, 40 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(5-phenyl-1,3-thiazol-2-yl)-1,3,5-triazine-2,4-diamine;3-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile;N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-thiophen-2-yl-1,3-thiazol-2-amine;bis(3-[4-[4-phenylsulfanyl-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]propanenitrile) is sourced from PubChem (CID 159615578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).