(E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide

C20H20N4O2S2 — CID 10223418

IUPAC(E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide
SMILESCN(NC(=O)/C=C/C(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C20H20N4O2S2/c1-23(19(27)15-9-5-3-6-10-15)21-17(25)13-14-18(26)22-24(2)20(28)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,21,25)(H,22,26)/b14-13+
InChIKeyLQYJRFJYLAELAY-BUHFOSPRSA-N
MW412.54 g/mol
LogP2.22
Rot. Bonds4

About (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide

(E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide (PubChem CID 10223418) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide.

Molecular Properties

Compound Name(E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide
PubChem CID10223418
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name(E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide
SMILESCN(NC(=O)/C=C/C(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C20H20N4O2S2/c1-23(19(27)15-9-5-3-6-10-15)21-17(25)13-14-18(26)22-24(2)20(28)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,21,25)(H,22,26)/b14-13+
InChIKeyLQYJRFJYLAELAY-BUHFOSPRSA-N
XLogP2.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide?
The IUPAC name of (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide (CID 10223418) is (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide.
What is the SMILES notation for (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide?
The canonical SMILES for (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide is CN(NC(=O)/C=C/C(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide?
The InChIKey is LQYJRFJYLAELAY-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-23(19(27)15-9-5-3-6-10-15)21-17(25)13-14-18(26)22-24(2)20(28)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,21,25)(H,22,26)/b14-13+.
What are the key properties of (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide?
(E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide has a molecular weight of 412.54 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N',4-N'-bis(benzenecarbonothioyl)-1-N',4-N'-dimethylbut-2-enedihydrazide is sourced from PubChem (CID 10223418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).