1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine

C85H120N20S5 — CID 159239489

About 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine

1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine (PubChem CID 159239489) has the molecular formula C85H120N20S5 and a molecular weight of 1606.52 g/mol. Its IUPAC name is 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine
• PubChem CID: 159239489
• Molecular Formula: C85H120N20S5
• Molecular Weight: 1606.52 g/mol
• Exact Mass: 1605.01
• IUPAC Name: 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine
• SMILES: [2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)CC([2H])([2H])C4([2H])[2H])CC1.[2H]C1([2H])CC([2H])([2H])c2c1sc1ncnc(NC3CCC(N(C)C)CC3)c21.[2H]C1([2H])CCc2c1sc1ncnc(NC3CCC(N(C)C([2H])([2H])[2H])CC3)c21.[2H]C1([2H])Cc2c(sc3ncnc(NC4CCC(N(C)C)CC4)c23)C1([2H])[2H].[2H]C1([2H])Cc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C1([2H])[2H]
• InChI: InChI=1S/5C17H24N4S/c5*1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h5*10-12H,3-9H2,1-2H3,(H,18,19,20)/i1D3,3D2,5D2;4D2,5D2;3D2,5D2;3D2,4D2;1D3,5D2
• InChIKey: KTWYFPUSJFIPNT-AWNMGCPWSA-N
• XLogP: 17.32
• TPSA: 205.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.52
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

The IUPAC name of 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine (CID 159239489) is 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

The canonical SMILES for 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine is [2H]C([2H])([2H])N(C)C1CCC(Nc2ncnc3sc4c(c23)CC([2H])([2H])C4([2H])[2H])CC1.[2H]C1([2H])CC([2H])([2H])c2c1sc1ncnc(NC3CCC(N(C)C)CC3)c21.[2H]C1([2H])CCc2c1sc1ncnc(NC3CCC(N(C)C([2H])([2H])[2H])CC3)c21.[2H]C1([2H])Cc2c(sc3ncnc(NC4CCC(N(C)C)CC4)c23)C1([2H])[2H].[2H]C1([2H])Cc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2C1([2H])[2H].

What is the InChIKey of 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

The InChIKey is KTWYFPUSJFIPNT-AWNMGCPWSA-N. The full InChI is InChI=1S/5C17H24N4S/c5*1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h5*10-12H,3-9H2,1-2H3,(H,18,19,20)/i1D3,3D2,5D2;4D2,5D2;3D2,5D2;3D2,4D2;1D3,5D2.

What are the key properties of 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine?

1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine has a molecular weight of 1606.52 g/mol, XLogP of 17.32, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(5,5-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-methyl-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,4,4-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(3,3,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-1-N-(4,4,5,5-tetradeuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N-(trideuteriomethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 159239489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).