3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide

C22H21N5O2S2 — CID 24938048

IUPAC3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide
SMILESCN(NC(=O)c1c[nH]cc1C(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C22H21N5O2S2/c1-26(21(30)15-9-5-3-6-10-15)24-19(28)17-13-23-14-18(17)20(29)25-27(2)22(31)16-11-7-4-8-12-16/h3-14,23H,1-2H3,(H,24,28)(H,25,29)
InChIKeyRYLHWHWMFJUPQS-UHFFFAOYSA-N
MW451.58 g/mol
LogP2.92
Rot. Bonds4

About 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide

3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide (PubChem CID 24938048) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide.

Molecular Properties

Compound Name3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide
PubChem CID24938048
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide
SMILESCN(NC(=O)c1c[nH]cc1C(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C22H21N5O2S2/c1-26(21(30)15-9-5-3-6-10-15)24-19(28)17-13-23-14-18(17)20(29)25-27(2)22(31)16-11-7-4-8-12-16/h3-14,23H,1-2H3,(H,24,28)(H,25,29)
InChIKeyRYLHWHWMFJUPQS-UHFFFAOYSA-N
XLogP2.92
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide?
The IUPAC name of 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide (CID 24938048) is 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide.
What is the SMILES notation for 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide?
The canonical SMILES for 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide is CN(NC(=O)c1c[nH]cc1C(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide?
The InChIKey is RYLHWHWMFJUPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-26(21(30)15-9-5-3-6-10-15)24-19(28)17-13-23-14-18(17)20(29)25-27(2)22(31)16-11-7-4-8-12-16/h3-14,23H,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide?
3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide has a molecular weight of 451.58 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide is sourced from PubChem (CID 24938048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).