10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C97H104N22OS7 — CID 161424281

About 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 161424281) has the molecular formula C97H104N22OS7 and a molecular weight of 1818.52 g/mol. Its IUPAC name is 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

• Compound Name: 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• PubChem CID: 161424281
• Molecular Formula: C97H104N22OS7
• Molecular Weight: 1818.52 g/mol
• Exact Mass: 1816.68
• IUPAC Name: 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• SMILES: Cc1cc(C)c2c(n1)sc1c(NC(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC(C)(C)C)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NCc1cccs1)=CC3.Cc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.Cc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12
• InChI: InChI=1S/C19H19N3S.C17H16N2S2.C16H15N5S.C16H22N4S.C15H14N4OS.C14H18N4S/c1-11-4-6-14(7-5-11)9-20-18-17-15(10-21-18)16-12(2)8-13(3)22-19(16)23-17;1-10-8-11(2)19-17-15(10)13-5-6-14(16(13)21-17)18-9-12-4-3-7-20-12;1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11;1-9-7-10(2)18-15-11(9)12-13(21-15)14(19-20(12)6)17-8-16(3,4)5;1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-7(2)15-13-12-11(18(5)17-13)10-8(3)6-9(4)16-14(10)19-12/h4-8H,9-10H2,1-3H3,(H,20,21);3-4,6-8,18H,5,9H2,1-2H3;3-8H,9H2,1-2H3,(H,19,20);7H,8H2,1-6H3,(H,17,19);3-7H,8H2,1-2H3,(H,17,18);6-7H,1-5H3,(H,15,17)
• InChIKey: VXDMNEUZOZLTIX-UHFFFAOYSA-N
• XLogP: 24.01
• TPSA: 259.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.52
LogP ≤ 5	24.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 161424281) is 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

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

The canonical SMILES for 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NC(C)C)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC(C)(C)C)nn(C)c12.Cc1cc(C)c2c3c(sc2n1)C(NCc1cccs1)=CC3.Cc1ccc(CNC2=NCc3c2sc2nc(C)cc(C)c32)cc1.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.Cc1ccnc2sc3c(NCc4ccncc4)nn(C)c3c12.

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

The InChIKey is VXDMNEUZOZLTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S.C17H16N2S2.C16H15N5S.C16H22N4S.C15H14N4OS.C14H18N4S/c1-11-4-6-14(7-5-11)9-20-18-17-15(10-21-18)16-12(2)8-13(3)22-19(16)23-17;1-10-8-11(2)19-17-15(10)13-5-6-14(16(13)21-17)18-9-12-4-3-7-20-12;1-10-3-8-18-16-12(10)13-14(22-16)15(20-21(13)2)19-9-11-4-6-17-7-5-11;1-9-7-10(2)18-15-11(9)12-13(21-15)14(19-20(12)6)17-8-16(3,4)5;1-9-5-6-16-15-11(9)12-13(21-15)14(18-19(12)2)17-8-10-4-3-7-20-10;1-7(2)15-13-12-11(18(5)17-13)10-8(3)6-9(4)16-14(10)19-12/h4-8H,9-10H2,1-3H3,(H,20,21);3-4,6-8,18H,5,9H2,1-2H3;3-8H,9H2,1-2H3,(H,19,20);7H,8H2,1-6H3,(H,17,19);3-7H,8H2,1-2H3,(H,17,18);6-7H,1-5H3,(H,15,17).

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

10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 1818.52 g/mol, XLogP of 24.01, 15 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 10,12-dimethyl-N-[(4-methylphenyl)methyl]-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,12-dimethyl-N-(pyridin-4-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;N-(furan-2-ylmethyl)-3,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;3,10,12-trimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 161424281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).