5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H10BrClN2O2S2 — CID 4177444

About 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4177444) has the molecular formula C16H10BrClN2O2S2 and a molecular weight of 441.76 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 4177444
• Molecular Formula: C16H10BrClN2O2S2
• Molecular Weight: 441.76 g/mol
• Exact Mass: 439.91
• IUPAC Name: 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)C(=Cc3ccc(Br)s3)C(=O)NC2=S)cc1Cl
• InChI: InChI=1S/C16H10BrClN2O2S2/c1-8-2-3-9(6-12(8)18)20-15(22)11(14(21)19-16(20)23)7-10-4-5-13(17)24-10/h2-7H,1H3,(H,19,21,23)
• InChIKey: FHVWDDOBSWYFQI-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.76
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4177444) is 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3ccc(Br)s3)C(=O)NC2=S)cc1Cl.

What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is FHVWDDOBSWYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2O2S2/c1-8-2-3-9(6-12(8)18)20-15(22)11(14(21)19-16(20)23)7-10-4-5-13(17)24-10/h2-7H,1H3,(H,19,21,23).

What are the key properties of 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 441.76 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4177444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).