ethane;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-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C33H40N8O2S2 — CID 144555905

About ethane;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-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

ethane;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-(oxan-4-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 144555905) has the molecular formula C33H40N8O2S2 and a molecular weight of 644.87 g/mol. Its IUPAC name is ethane;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-(oxan-4-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: ethane;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-(oxan-4-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: 144555905
• Molecular Formula: C33H40N8O2S2
• Molecular Weight: 644.87 g/mol
• Exact Mass: 644.27
• IUPAC Name: ethane;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-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• SMILES: CC.Cc1cc(C)c2c(n1)sc1c(NC3CCOCC3)nn(C)c12.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12
• InChI: InChI=1S/C16H20N4OS.C15H14N4OS.C2H6/c1-9-8-10(2)17-16-12(9)13-14(22-16)15(19-20(13)3)18-11-4-6-21-7-5-11;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;1-2/h8,11H,4-7H2,1-3H3,(H,18,19);3-7H,8H2,1-2H3,(H,17,18);1-2H3
• InChIKey: HKWHRMONSMIOML-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 107.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.87
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;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-(oxan-4-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 ethane;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-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 144555905) is ethane;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-(oxan-4-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 ethane;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-(oxan-4-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 ethane;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-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is CC.Cc1cc(C)c2c(n1)sc1c(NC3CCOCC3)nn(C)c12.Cc1ccnc2sc3c(NCc4ccco4)nn(C)c3c12.

What is the InChIKey of ethane;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-(oxan-4-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 HKWHRMONSMIOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.C15H14N4OS.C2H6/c1-9-8-10(2)17-16-12(9)13-14(22-16)15(19-20(13)3)18-11-4-6-21-7-5-11;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;1-2/h8,11H,4-7H2,1-3H3,(H,18,19);3-7H,8H2,1-2H3,(H,17,18);1-2H3.

What are the key properties of ethane;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-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

ethane;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-(oxan-4-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 644.87 g/mol, XLogP of 8.11, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;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-(oxan-4-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 144555905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).