1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide

C21H24N4O2S2 — CID 10296216

IUPAC1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
SMILESCC(=S)N(NC(=O)C(C)(C)C(=O)NN(C(C)=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N4O2S2/c1-15(28)24(17-11-7-5-8-12-17)22-19(26)21(3,4)20(27)23-25(16(2)29)18-13-9-6-10-14-18/h5-14H,1-4H3,(H,22,26)(H,23,27)
InChIKeyOSBUYQLCNPXLKR-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.78
Rot. Bonds4

About 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide

1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide (PubChem CID 10296216) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
PubChem CID10296216
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
SMILESCC(=S)N(NC(=O)C(C)(C)C(=O)NN(C(C)=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N4O2S2/c1-15(28)24(17-11-7-5-8-12-17)22-19(26)21(3,4)20(27)23-25(16(2)29)18-13-9-6-10-14-18/h5-14H,1-4H3,(H,22,26)(H,23,27)
InChIKeyOSBUYQLCNPXLKR-UHFFFAOYSA-N
XLogP3.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
The IUPAC name of 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide (CID 10296216) is 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide.
What is the SMILES notation for 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
The canonical SMILES for 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide is CC(=S)N(NC(=O)C(C)(C)C(=O)NN(C(C)=S)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
The InChIKey is OSBUYQLCNPXLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-15(28)24(17-11-7-5-8-12-17)22-19(26)21(3,4)20(27)23-25(16(2)29)18-13-9-6-10-14-18/h5-14H,1-4H3,(H,22,26)(H,23,27).
What are the key properties of 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide has a molecular weight of 428.58 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide is sourced from PubChem (CID 10296216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).