sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)

C38H32Cl8N8NaO4S4+ — CID 11578985

About sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)

sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide) (PubChem CID 11578985) has the molecular formula C38H32Cl8N8NaO4S4+ and a molecular weight of 1099.61 g/mol. Its IUPAC name is sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide).

Molecular Properties

• Compound Name: sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)
• PubChem CID: 11578985
• Molecular Formula: C38H32Cl8N8NaO4S4+
• Molecular Weight: 1099.61 g/mol
• Exact Mass: 1094.88
• IUPAC Name: sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)
• SMILES: CN(NC(=O)CC(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl)C(=S)c1cc(Cl)ccc1Cl.CN(NC(=O)CC(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl)C(=S)c1cc(Cl)ccc1Cl.[Na+]
• InChI: InChI=1S/2C19H16Cl4N4O2S2.Na/c2*1-26(18(30)12-7-10(20)3-5-14(12)22)24-16(28)9-17(29)25-27(2)19(31)13-8-11(21)4-6-15(13)23;/h2*3-8H,9H2,1-2H3,(H,24,28)(H,25,29);/q;;+1
• InChIKey: AHDPUWYVKUGRNF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 129.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)?

The IUPAC name of sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide) (CID 11578985) is sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide).

What is the SMILES notation for sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)?

The canonical SMILES for sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide) is CN(NC(=O)CC(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl)C(=S)c1cc(Cl)ccc1Cl.CN(NC(=O)CC(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl)C(=S)c1cc(Cl)ccc1Cl.[Na+].

What is the InChIKey of sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)?

The InChIKey is AHDPUWYVKUGRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16Cl4N4O2S2.Na/c2*1-26(18(30)12-7-10(20)3-5-14(12)22)24-16(28)9-17(29)25-27(2)19(31)13-8-11(21)4-6-15(13)23;/h2*3-8H,9H2,1-2H3,(H,24,28)(H,25,29);/q;;+1.

What are the key properties of sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)?

sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide) has a molecular weight of 1099.61 g/mol, XLogP of 6.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide) is sourced from PubChem (CID 11578985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).