1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H26N2O3S3 — CID 58690636

About 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 58690636) has the molecular formula C25H26N2O3S3 and a molecular weight of 498.70 g/mol. Its IUPAC name is 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 58690636
• Molecular Formula: C25H26N2O3S3
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.11
• IUPAC Name: 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCCN1C(=O)C(=C2Sc3ccc(Oc4ccccc4)cc3S2)C(=O)N(CCCC)C1=S
• InChI: InChI=1S/C25H26N2O3S3/c1-3-5-14-26-22(28)21(23(29)27(25(26)31)15-6-4-2)24-32-19-13-12-18(16-20(19)33-24)30-17-10-8-7-9-11-17/h7-13,16H,3-6,14-15H2,1-2H3
• InChIKey: KSJCWQVPDXBGFG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 58690636) is 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1C(=O)C(=C2Sc3ccc(Oc4ccccc4)cc3S2)C(=O)N(CCCC)C1=S.

What is the InChIKey of 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is KSJCWQVPDXBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S3/c1-3-5-14-26-22(28)21(23(29)27(25(26)31)15-6-4-2)24-32-19-13-12-18(16-20(19)33-24)30-17-10-8-7-9-11-17/h7-13,16H,3-6,14-15H2,1-2H3.

What are the key properties of 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?

1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 498.70 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 58690636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).