3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane

C33H38N4O2S2 — CID 143240761

IUPAC3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane
SMILESCC.CC.O=C(CC(=O)NN(C(=S)c1ccccc1)c1ccccc1)NN(C(=S)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C29H26N4O2S2.2C2H6/c34-26(30-32(24-17-9-3-10-18-24)28(36)22-13-5-1-6-14-22)21-27(35)31-33(25-19-11-4-12-20-25)29(37)23-15-7-2-8-16-23;2*1-2/h1,3-7,9-20H,2,8,21H2,(H,30,34)(H,31,35);2*1-2H3
InChIKeyPZEGBNZLYXROPB-UHFFFAOYSA-N
MW586.83 g/mol
LogP7.48
Rot. Bonds6

About 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane

3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane (PubChem CID 143240761) has the molecular formula C33H38N4O2S2 and a molecular weight of 586.83 g/mol. Its IUPAC name is 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane.

Molecular Properties

Compound Name3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane
PubChem CID143240761
Molecular FormulaC33H38N4O2S2
Molecular Weight586.83 g/mol
Exact Mass586.24
IUPAC Name3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane
SMILESCC.CC.O=C(CC(=O)NN(C(=S)c1ccccc1)c1ccccc1)NN(C(=S)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C29H26N4O2S2.2C2H6/c34-26(30-32(24-17-9-3-10-18-24)28(36)22-13-5-1-6-14-22)21-27(35)31-33(25-19-11-4-12-20-25)29(37)23-15-7-2-8-16-23;2*1-2/h1,3-7,9-20H,2,8,21H2,(H,30,34)(H,31,35);2*1-2H3
InChIKeyPZEGBNZLYXROPB-UHFFFAOYSA-N
XLogP7.48
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 57.48
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'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane?
The IUPAC name of 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane (CID 143240761) is 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane.
What is the SMILES notation for 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane?
The canonical SMILES for 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane is CC.CC.O=C(CC(=O)NN(C(=S)c1ccccc1)c1ccccc1)NN(C(=S)C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane?
The InChIKey is PZEGBNZLYXROPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S2.2C2H6/c34-26(30-32(24-17-9-3-10-18-24)28(36)22-13-5-1-6-14-22)21-27(35)31-33(25-19-11-4-12-20-25)29(37)23-15-7-2-8-16-23;2*1-2/h1,3-7,9-20H,2,8,21H2,(H,30,34)(H,31,35);2*1-2H3.
What are the key properties of 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane?
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane has a molecular weight of 586.83 g/mol, XLogP of 7.48, 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'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane is sourced from PubChem (CID 143240761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).