N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol

C₆₀H₆₈N₁₂O₂S₄ — CID 158006287

About N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol

N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol (PubChem CID 158006287) has the molecular formula C₆₀H₆₈N₁₂O₂S₄ and a molecular weight of 1117.55 g/mol. Its IUPAC name is N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol.

Molecular Properties

• Compound Name: N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol
• PubChem CID: 158006287
• Molecular Formula: C₆₀H₆₈N₁₂O₂S₄
• Molecular Weight: 1117.55 g/mol
• Exact Mass: 1116.45
• IUPAC Name: N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol
• SMILES: Cc1cc(C)c2c(n1)sc1c(C)nn(CCO)c12.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCC(C)C)=NC3.Cc1ccc2c3c(sc2n1)C(NCc1ccco1)=NC3
• InChI: InChI=1S/C17H21N3S.C15H13N3OS.C15H19N3S.C13H15N3OS/c1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)21-17)20-12-6-4-3-5-7-12;1-9-4-5-11-12-8-17-14(13(12)20-15(11)18-9)16-7-10-3-2-6-19-10;1-8(2)6-16-14-13-11(7-17-14)12-9(3)5-10(4)18-15(12)19-13;1-7-6-8(2)14-13-10(7)11-12(18-13)9(3)15-16(11)4-5-17/h8,12H,3-7,9H2,1-2H3,(H,18,20);2-6H,7-8H2,1H3,(H,16,17);5,8H,6-7H2,1-4H3,(H,16,17);6,17H,4-5H2,1-3H3
• InChIKey: FEIGYPFVORHEKW-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 175.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.55
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol?

The IUPAC name of N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol (CID 158006287) is N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol.

What is the SMILES notation for N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol?

The canonical SMILES for N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol is Cc1cc(C)c2c(n1)sc1c(C)nn(CCO)c12.Cc1cc(C)c2c3c(sc2n1)C(NC1CCCCC1)=NC3.Cc1cc(C)c2c3c(sc2n1)C(NCC(C)C)=NC3.Cc1ccc2c3c(sc2n1)C(NCc1ccco1)=NC3.

What is the InChIKey of N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol?

The InChIKey is FEIGYPFVORHEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S.C15H13N3OS.C15H19N3S.C13H15N3OS/c1-10-8-11(2)19-17-14(10)13-9-18-16(15(13)21-17)20-12-6-4-3-5-7-12;1-9-4-5-11-12-8-17-14(13(12)20-15(11)18-9)16-7-10-3-2-6-19-10;1-8(2)6-16-14-13-11(7-17-14)12-9(3)5-10(4)18-15(12)19-13;1-7-6-8(2)14-13-10(7)11-12(18-13)9(3)15-16(11)4-5-17/h8,12H,3-7,9H2,1-2H3,(H,18,20);2-6H,7-8H2,1H3,(H,16,17);5,8H,6-7H2,1-4H3,(H,16,17);6,17H,4-5H2,1-3H3.

What are the key properties of N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol?

N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol has a molecular weight of 1117.55 g/mol, XLogP of 13.33, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10,12-dimethyl-N-(2-methylpropyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-(5,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl)ethanol is sourced from PubChem (CID 158006287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158006287 — identifiers, structure, computed properties (public domain)

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