2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione

C27H22N4S2 — CID 157123726

About 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione

2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione (PubChem CID 157123726) has the molecular formula C27H22N4S2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione
• PubChem CID: 157123726
• Molecular Formula: C27H22N4S2
• Molecular Weight: 466.64 g/mol
• Exact Mass: 466.13
• IUPAC Name: 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione
• SMILES: C1=Cc2cccc3nc(SCc4ccccc4)n(c23)C1.S=c1[nH]c2cccc3c2n1CC=C3
• InChI: InChI=1S/C17H14N2S.C10H8N2S/c1-2-6-13(7-3-1)12-20-17-18-15-10-4-8-14-9-5-11-19(17)16(14)15;13-10-11-8-5-1-3-7-4-2-6-12(10)9(7)8/h1-10H,11-12H2;1-5H,6H2,(H,11,13)
• InChIKey: AIGUOONVPYITSC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 38.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.64
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
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 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione?

The IUPAC name of 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione (CID 157123726) is 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione.

What is the SMILES notation for 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione?

The canonical SMILES for 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione is C1=Cc2cccc3nc(SCc4ccccc4)n(c23)C1.S=c1[nH]c2cccc3c2n1CC=C3.

What is the InChIKey of 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione?

The InChIKey is AIGUOONVPYITSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S.C10H8N2S/c1-2-6-13(7-3-1)12-20-17-18-15-10-4-8-14-9-5-11-19(17)16(14)15;13-10-11-8-5-1-3-7-4-2-6-12(10)9(7)8/h1-10H,11-12H2;1-5H,6H2,(H,11,13).

What are the key properties of 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione?

2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione has a molecular weight of 466.64 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-thione is sourced from PubChem (CID 157123726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).