3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide

C100H106N22O4S6 — CID 158996941

About 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide

3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide (PubChem CID 158996941) has the molecular formula C100H106N22O4S6 and a molecular weight of 1872.50 g/mol. Its IUPAC name is 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide.

Molecular Properties

• Compound Name: 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide
• PubChem CID: 158996941
• Molecular Formula: C100H106N22O4S6
• Molecular Weight: 1872.50 g/mol
• Exact Mass: 1870.71
• IUPAC Name: 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide
• SMILES: COc1ccc(CNC2=NCc3c2sc2nc(C)ccc32)cc1.COc1ccc(Cn2nc(N(C)C)c3sc4nc(C)cc(C)c4c32)cc1.Cc1ccc(C(=O)Nc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1.Cc1ccc2c(n1)sc1c(NC(C)C)nn(C)c12.Cc1ccc2c3c(sc2n1)C(NCCC(C)C)=NC3.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12
• InChI: InChI=1S/C20H22N4OS.C19H18N4OS.C18H17N3OS.C15H14N4OS.C15H19N3S.C13H16N4S/c1-12-10-13(2)21-20-16(12)17-18(26-20)19(23(3)4)22-24(17)11-14-6-8-15(25-5)9-7-14;1-10-5-7-13(8-6-10)18(24)21-17-16-15(23(4)22-17)14-11(2)9-12(3)20-19(14)25-16;1-11-3-8-14-15-10-20-17(16(15)23-18(14)21-11)19-9-12-4-6-13(22-2)7-5-12;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;1-9(2)6-7-16-14-13-12(8-17-14)11-5-4-10(3)18-15(11)19-13;1-7(2)14-12-11-10(17(4)16-12)9-6-5-8(3)15-13(9)18-11/h6-10H,11H2,1-5H3;5-9H,1-4H3,(H,21,22,24);3-8H,9-10H2,1-2H3,(H,19,20);3-7H,8H2,1-2H3,(H,17,18);4-5,9H,6-8H2,1-3H3,(H,16,17);5-7H,1-4H3,(H,14,16)
• InChIKey: JQVUMSXPNCAYEN-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 285.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.50
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide?

The IUPAC name of 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide (CID 158996941) is 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide.

What is the SMILES notation for 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide?

The canonical SMILES for 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide is COc1ccc(CNC2=NCc3c2sc2nc(C)ccc32)cc1.COc1ccc(Cn2nc(N(C)C)c3sc4nc(C)cc(C)c4c32)cc1.Cc1ccc(C(=O)Nc2nn(C)c3c2sc2nc(C)cc(C)c23)cc1.Cc1ccc2c(n1)sc1c(NC(C)C)nn(C)c12.Cc1ccc2c3c(sc2n1)C(NCCC(C)C)=NC3.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.

What is the InChIKey of 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide?

The InChIKey is JQVUMSXPNCAYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.C19H18N4OS.C18H17N3OS.C15H14N4OS.C15H19N3S.C13H16N4S/c1-12-10-13(2)21-20-16(12)17-18(26-20)19(23(3)4)22-24(17)11-14-6-8-15(25-5)9-7-14;1-10-5-7-13(8-6-10)18(24)21-17-16-15(23(4)22-17)14-11(2)9-12(3)20-19(14)25-16;1-11-3-8-14-15-10-20-17(16(15)23-18(14)21-11)19-9-12-4-6-13(22-2)7-5-12;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;1-9(2)6-7-16-14-13-12(8-17-14)11-5-4-10(3)18-15(11)19-13;1-7(2)14-12-11-10(17(4)16-12)9-6-5-8(3)15-13(9)18-11/h6-10H,11H2,1-5H3;5-9H,1-4H3,(H,21,22,24);3-8H,9-10H2,1-2H3,(H,19,20);3-7H,8H2,1-2H3,(H,17,18);4-5,9H,6-8H2,1-3H3,(H,16,17);5-7H,1-4H3,(H,14,16).

What are the key properties of 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide?

3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide has a molecular weight of 1872.50 g/mol, XLogP of 22.92, 17 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10-dimethyl-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;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;N-[(4-methoxyphenyl)methyl]-10-methyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3-[(4-methoxyphenyl)methyl]-N,N,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;10-methyl-N-(3-methylbutyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;4-methyl-N-(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-yl)benzamide is sourced from PubChem (CID 158996941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).