N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C31H36N8OS2 — CID 144555973

About N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 144555973) has the molecular formula C31H36N8OS2 and a molecular weight of 600.82 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-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: N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• PubChem CID: 144555973
• Molecular Formula: C31H36N8OS2
• Molecular Weight: 600.82 g/mol
• Exact Mass: 600.25
• IUPAC Name: N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• SMILES: CC.Cc1ccc2c(n1)sc1c(NCC3CC3)nn(C)c12.Cc1ccc2c(n1)sc1c(NCc3ccco3)nn(C)c12
• InChI: InChI=1S/C15H14N4OS.C14H16N4S.C2H6/c1-9-5-6-11-12-13(21-15(11)17-9)14(18-19(12)2)16-8-10-4-3-7-20-10;1-8-3-6-10-11-12(19-14(10)16-8)13(17-18(11)2)15-7-9-4-5-9;1-2/h3-7H,8H2,1-2H3,(H,16,18);3,6,9H,4-5,7H2,1-2H3,(H,15,17);1-2H3
• InChIKey: VQFPDSMRHZNKRU-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 98.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.82
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-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 N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 144555973) is N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-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 N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-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 N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is CC.Cc1ccc2c(n1)sc1c(NCC3CC3)nn(C)c12.Cc1ccc2c(n1)sc1c(NCc3ccco3)nn(C)c12.

What is the InChIKey of N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-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 VQFPDSMRHZNKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS.C14H16N4S.C2H6/c1-9-5-6-11-12-13(21-15(11)17-9)14(18-19(12)2)16-8-10-4-3-7-20-10;1-8-3-6-10-11-12(19-14(10)16-8)13(17-18(11)2)15-7-9-4-5-9;1-2/h3-7H,8H2,1-2H3,(H,16,18);3,6,9H,4-5,7H2,1-2H3,(H,15,17);1-2H3.

What are the key properties of N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-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 600.82 g/mol, XLogP of 8.04, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-3,10-dimethyl-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)-3,10-dimethyl-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 144555973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).