3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione

C12H15N3OS2 — CID 2881043

About 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione

3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione (PubChem CID 2881043) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione.

Molecular Properties

• Compound Name: 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
• PubChem CID: 2881043
• Molecular Formula: C12H15N3OS2
• Molecular Weight: 281.41 g/mol
• Exact Mass: 281.07
• IUPAC Name: 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
• SMILES: CCC1(C)Cc2c(sc3nc(=S)[nH]c(N)c23)CO1
• InChI: InChI=1S/C12H15N3OS2/c1-3-12(2)4-6-7(5-16-12)18-10-8(6)9(13)14-11(17)15-10/h3-5H2,1-2H3,(H3,13,14,15,17)
• InChIKey: LSKFYHUINFRSJU-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 63.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.41
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?

The IUPAC name of 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione (CID 2881043) is 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione.

What is the SMILES notation for 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?

The canonical SMILES for 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione is CCC1(C)Cc2c(sc3nc(=S)[nH]c(N)c23)CO1.

What is the InChIKey of 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?

The InChIKey is LSKFYHUINFRSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-3-12(2)4-6-7(5-16-12)18-10-8(6)9(13)14-11(17)15-10/h3-5H2,1-2H3,(H3,13,14,15,17).

What are the key properties of 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?

3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione has a molecular weight of 281.41 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione is sourced from PubChem (CID 2881043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).