2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide

C23H20N4O4S2 — CID 58459688

IUPAC2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide
SMILESCN(NC(=O)c1cc(=O)cc(C(=O)NN(C)C(=S)c2ccccc2)o1)C(=S)c1ccccc1
InChIInChI=1S/C23H20N4O4S2/c1-26(22(32)15-9-5-3-6-10-15)24-20(29)18-13-17(28)14-19(31-18)21(30)25-27(2)23(33)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,24,29)(H,25,30)
InChIKeyKITYJNUEMFNRCF-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.54
Rot. Bonds4

About 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide

2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide (PubChem CID 58459688) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide.

Molecular Properties

Compound Name2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide
PubChem CID58459688
Molecular FormulaC23H20N4O4S2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC Name2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide
SMILESCN(NC(=O)c1cc(=O)cc(C(=O)NN(C)C(=S)c2ccccc2)o1)C(=S)c1ccccc1
InChIInChI=1S/C23H20N4O4S2/c1-26(22(32)15-9-5-3-6-10-15)24-20(29)18-13-17(28)14-19(31-18)21(30)25-27(2)23(33)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,24,29)(H,25,30)
InChIKeyKITYJNUEMFNRCF-UHFFFAOYSA-N
XLogP2.54
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide?
The IUPAC name of 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide (CID 58459688) is 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide.
What is the SMILES notation for 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide?
The canonical SMILES for 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide is CN(NC(=O)c1cc(=O)cc(C(=O)NN(C)C(=S)c2ccccc2)o1)C(=S)c1ccccc1.
What is the InChIKey of 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide?
The InChIKey is KITYJNUEMFNRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-26(22(32)15-9-5-3-6-10-15)24-20(29)18-13-17(28)14-19(31-18)21(30)25-27(2)23(33)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide?
2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide has a molecular weight of 480.57 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide is sourced from PubChem (CID 58459688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).