1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide

C31H28N4O2S2 — CID 10280902

About 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide

1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide (PubChem CID 10280902) has the molecular formula C31H28N4O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide.

Molecular Properties

• Compound Name: 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
• PubChem CID: 10280902
• Molecular Formula: C31H28N4O2S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.17
• IUPAC Name: 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
• SMILES: CC(C)(C(=O)NN(C(=S)c1ccccc1)c1ccccc1)C(=O)NN(C(=S)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H28N4O2S2/c1-31(2,29(36)32-34(25-19-11-5-12-20-25)27(38)23-15-7-3-8-16-23)30(37)33-35(26-21-13-6-14-22-26)28(39)24-17-9-4-10-18-24/h3-22H,1-2H3,(H,32,36)(H,33,37)
• InChIKey: KOFXUMCVGYXUSV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?

The IUPAC name of 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide (CID 10280902) is 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide.

What is the SMILES notation for 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?

The canonical SMILES for 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide is CC(C)(C(=O)NN(C(=S)c1ccccc1)c1ccccc1)C(=O)NN(C(=S)c1ccccc1)c1ccccc1.

What is the InChIKey of 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?

The InChIKey is KOFXUMCVGYXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S2/c1-31(2,29(36)32-34(25-19-11-5-12-20-25)27(38)23-15-7-3-8-16-23)30(37)33-35(26-21-13-6-14-22-26)28(39)24-17-9-4-10-18-24/h3-22H,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?

1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide has a molecular weight of 552.73 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide is sourced from PubChem (CID 10280902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).