5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H18N4O4S4 — CID 90059140

About 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90059140) has the molecular formula C22H18N4O4S4 and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90059140
• Molecular Formula: C22H18N4O4S4
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.02
• IUPAC Name: 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CN1C(=O)C(=Cc2ccc(-c3ccc(C=C4C(=O)N(C)C(=S)N(C)C4=O)s3)s2)C(=O)N(C)C1=S
• InChI: InChI=1S/C22H18N4O4S4/c1-23-17(27)13(18(28)24(2)21(23)31)9-11-5-7-15(33-11)16-8-6-12(34-16)10-14-19(29)25(3)22(32)26(4)20(14)30/h5-10H,1-4H3
• InChIKey: SXWJDGSWTMCVIK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 81.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90059140) is 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(-c3ccc(C=C4C(=O)N(C)C(=S)N(C)C4=O)s3)s2)C(=O)N(C)C1=S.

What is the InChIKey of 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is SXWJDGSWTMCVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S4/c1-23-17(27)13(18(28)24(2)21(23)31)9-11-5-7-15(33-11)16-8-6-12(34-16)10-14-19(29)25(3)22(32)26(4)20(14)30/h5-10H,1-4H3.

What are the key properties of 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 530.68 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90059140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).