5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C39H46N8O2S2 — CID 159194891

About 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 159194891) has the molecular formula C39H46N8O2S2 and a molecular weight of 722.99 g/mol. Its IUPAC name is 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

• Compound Name: 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• PubChem CID: 159194891
• Molecular Formula: C39H46N8O2S2
• Molecular Weight: 722.99 g/mol
• Exact Mass: 722.32
• IUPAC Name: 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• SMILES: CCCN(C)c1ccnc2c1C1N=CN(C3CCCCC3)C(=O)C1S2.CCCN(C)c1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
• InChI: InChI=1S/C20H20N4OS.C19H26N4OS/c1-4-11-23(3)15-9-10-21-19-16(15)17-18(26-19)20(25)24(12-22-17)14-7-5-13(2)6-8-14;1-3-11-22(2)14-9-10-20-18-15(14)16-17(25-18)19(24)23(12-21-16)13-7-5-4-6-8-13/h5-10,12H,4,11H2,1-3H3;9-10,12-13,16-17H,3-8,11H2,1-2H3
• InChIKey: KONQMQWCRSLEBB-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 99.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.99
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

The IUPAC name of 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 159194891) is 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

What is the SMILES notation for 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

The canonical SMILES for 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCCN(C)c1ccnc2c1C1N=CN(C3CCCCC3)C(=O)C1S2.CCCN(C)c1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12.

What is the InChIKey of 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

The InChIKey is KONQMQWCRSLEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS.C19H26N4OS/c1-4-11-23(3)15-9-10-21-19-16(15)17-18(26-19)20(25)24(12-22-17)14-7-5-13(2)6-8-14;1-3-11-22(2)14-9-10-20-18-15(14)16-17(25-18)19(24)23(12-21-16)13-7-5-4-6-8-13/h5-10,12H,4,11H2,1-3H3;9-10,12-13,16-17H,3-8,11H2,1-2H3.

What are the key properties of 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 722.99 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),3,9,11-tetraen-6-one;5-(4-methylphenyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 159194891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).