3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide

C31H28N4O3S — CID 10052900

IUPAC3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide
SMILESCc1ccccc1N(NC(=O)CC(=O)NN(C(=S)c1ccccc1)c1ccccc1C)C(=O)c1ccccc1
InChIInChI=1S/C31H28N4O3S/c1-22-13-9-11-19-26(22)34(30(38)24-15-5-3-6-16-24)32-28(36)21-29(37)33-35(27-20-12-10-14-23(27)2)31(39)25-17-7-4-8-18-25/h3-20H,21H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyHNOLNJMSEXMBBN-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.29
Rot. Bonds6

About 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide

3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide (PubChem CID 10052900) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide.

Molecular Properties

Compound Name3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide
PubChem CID10052900
Molecular FormulaC31H28N4O3S
Molecular Weight536.66 g/mol
Exact Mass536.19
IUPAC Name3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide
SMILESCc1ccccc1N(NC(=O)CC(=O)NN(C(=S)c1ccccc1)c1ccccc1C)C(=O)c1ccccc1
InChIInChI=1S/C31H28N4O3S/c1-22-13-9-11-19-26(22)34(30(38)24-15-5-3-6-16-24)32-28(36)21-29(37)33-35(27-20-12-10-14-23(27)2)31(39)25-17-7-4-8-18-25/h3-20H,21H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyHNOLNJMSEXMBBN-UHFFFAOYSA-N
XLogP5.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.29
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 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide?
The IUPAC name of 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide (CID 10052900) is 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide.
What is the SMILES notation for 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide?
The canonical SMILES for 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide is Cc1ccccc1N(NC(=O)CC(=O)NN(C(=S)c1ccccc1)c1ccccc1C)C(=O)c1ccccc1.
What is the InChIKey of 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide?
The InChIKey is HNOLNJMSEXMBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-22-13-9-11-19-26(22)34(30(38)24-15-5-3-6-16-24)32-28(36)21-29(37)33-35(27-20-12-10-14-23(27)2)31(39)25-17-7-4-8-18-25/h3-20H,21H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide?
3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide has a molecular weight of 536.66 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-(benzenecarbonothioyl)-1-N'-benzoyl-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide is sourced from PubChem (CID 10052900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).