5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H20ClN3O2S2 — CID 129154809

About 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 129154809) has the molecular formula C24H20ClN3O2S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 129154809
• Molecular Formula: C24H20ClN3O2S2
• Molecular Weight: 482.03 g/mol
• Exact Mass: 481.07
• IUPAC Name: 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N(c2ccc(Cl)cc2)c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)s2)cc1
• InChI: InChI=1S/C24H20ClN3O2S2/c1-15-4-8-17(9-5-15)28(18-10-6-16(25)7-11-18)21-13-12-19(32-21)14-20-22(29)26(2)24(31)27(3)23(20)30/h4-14H,1-3H3
• InChIKey: YUHPRLRIYBPCHC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 43.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 129154809) is 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N(c2ccc(Cl)cc2)c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)s2)cc1.

What is the InChIKey of 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is YUHPRLRIYBPCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S2/c1-15-4-8-17(9-5-15)28(18-10-6-16(25)7-11-18)21-13-12-19(32-21)14-20-22(29)26(2)24(31)27(3)23(20)30/h4-14H,1-3H3.

What are the key properties of 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 482.03 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 129154809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).