7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C123H178N24S12 — CID 159290620

About 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 159290620) has the molecular formula C123H178N24S12 and a molecular weight of 2377.75 g/mol. Its IUPAC name is 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
• PubChem CID: 159290620
• Molecular Formula: C123H178N24S12
• Molecular Weight: 2377.75 g/mol
• Exact Mass: 2375.13
• IUPAC Name: 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
• SMILES: CC(C)(C)C1CCc2c(sc3nc(SCCCN4CCCCC4)nc(N)c23)C1.CC1CCCc2sc3nc(SCCCN4CCCCC4)nc(N)c3c21.CC1CCc2c(sc3nc(SCCCN4CCCCC4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCCCN4CCCCC4)nc(N)c23)C1.Nc1nc(SCCCN2CCCCC2)nc2sc3c(c12)CCC(c1ccccc1)C3.Nc1nc(SCCCN2CCCCC2)nc2sc3c(c12)CCCCC3
• InChI: InChI=1S/C24H30N4S2.C22H34N4S2.C20H30N4S2.3C19H28N4S2/c25-22-21-19-11-10-18(17-8-3-1-4-9-17)16-20(19)30-23(21)27-24(26-22)29-15-7-14-28-12-5-2-6-13-28;1-22(2,3)15-8-9-16-17(14-15)28-20-18(16)19(23)24-21(25-20)27-13-7-12-26-10-5-4-6-11-26;1-2-14-7-8-15-16(13-14)26-19-17(15)18(21)22-20(23-19)25-12-6-11-24-9-4-3-5-10-24;1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23;1-13-7-5-8-14-15(13)16-17(20)21-19(22-18(16)25-14)24-12-6-11-23-9-3-2-4-10-23;20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1,3-4,8-9,18H,2,5-7,10-16H2,(H2,25,26,27);15H,4-14H2,1-3H3,(H2,23,24,25);14H,2-13H2,1H3,(H2,21,22,23);2*13H,2-12H2,1H3,(H2,20,21,22);1-13H2,(H2,20,21,22)
• InChIKey: LABMESXTEOLXOB-UHFFFAOYSA-N
• XLogP: 29.22
• TPSA: 330.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2377.75
LogP ≤ 5	29.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

The IUPAC name of 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 159290620) is 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

What is the SMILES notation for 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

The canonical SMILES for 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is CC(C)(C)C1CCc2c(sc3nc(SCCCN4CCCCC4)nc(N)c23)C1.CC1CCCc2sc3nc(SCCCN4CCCCC4)nc(N)c3c21.CC1CCc2c(sc3nc(SCCCN4CCCCC4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCCCN4CCCCC4)nc(N)c23)C1.Nc1nc(SCCCN2CCCCC2)nc2sc3c(c12)CCC(c1ccccc1)C3.Nc1nc(SCCCN2CCCCC2)nc2sc3c(c12)CCCCC3.

What is the InChIKey of 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

The InChIKey is LABMESXTEOLXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4S2.C22H34N4S2.C20H30N4S2.3C19H28N4S2/c25-22-21-19-11-10-18(17-8-3-1-4-9-17)16-20(19)30-23(21)27-24(26-22)29-15-7-14-28-12-5-2-6-13-28;1-22(2,3)15-8-9-16-17(14-15)28-20-18(16)19(23)24-21(25-20)27-13-7-12-26-10-5-4-6-11-26;1-2-14-7-8-15-16(13-14)26-19-17(15)18(21)22-20(23-19)25-12-6-11-24-9-4-3-5-10-24;1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23;1-13-7-5-8-14-15(13)16-17(20)21-19(22-18(16)25-14)24-12-6-11-23-9-3-2-4-10-23;20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1,3-4,8-9,18H,2,5-7,10-16H2,(H2,25,26,27);15H,4-14H2,1-3H3,(H2,23,24,25);14H,2-13H2,1H3,(H2,21,22,23);2*13H,2-12H2,1H3,(H2,20,21,22);1-13H2,(H2,20,21,22).

What are the key properties of 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 2377.75 g/mol, XLogP of 29.22, 32 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 159290620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).