1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide

C29H36N4O2S2 — CID 10230476

IUPAC1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide
SMILESO=C(CC(=O)NN(C(=S)C1CCCCC1)c1ccccc1)NN(C(=S)C1CCCCC1)c1ccccc1
InChIInChI=1S/C29H36N4O2S2/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/h3-4,9-12,17-20,22-23H,1-2,5-8,13-16,21H2,(H,30,34)(H,31,35)
InChIKeyOJLYIOHRGTUYON-UHFFFAOYSA-N
MW536.77 g/mol
LogP6.27
Rot. Bonds6

About 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide

1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide (PubChem CID 10230476) has the molecular formula C29H36N4O2S2 and a molecular weight of 536.77 g/mol. Its IUPAC name is 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide
PubChem CID10230476
Molecular FormulaC29H36N4O2S2
Molecular Weight536.77 g/mol
Exact Mass536.23
IUPAC Name1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide
SMILESO=C(CC(=O)NN(C(=S)C1CCCCC1)c1ccccc1)NN(C(=S)C1CCCCC1)c1ccccc1
InChIInChI=1S/C29H36N4O2S2/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/h3-4,9-12,17-20,22-23H,1-2,5-8,13-16,21H2,(H,30,34)(H,31,35)
InChIKeyOJLYIOHRGTUYON-UHFFFAOYSA-N
XLogP6.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 56.27
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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Related Compounds

1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 10165143
1-N',3-N'-di(ethanethioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 10222637
1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-bis(2-methylphenyl)propanedihydrazide
CID 10187600
1-N',3-N'-bis(benzenecarbonothioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
CID 10280902
1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
CID 10296216
1-N',3-N'-di(pentanethioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 72163945
1-N',3-N'-di(hexanethioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 72163946
1-N',3-N'-bis(4-aminobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 72163948
1-N',3-N'-di(ethanethioyl)-1-N',3-N'-bis(2-ethylphenyl)propanedihydrazide
CID 10115262
1-N',3-N'-bis[3-(dimethylamino)benzenecarbothioyl]-1-N',3-N'-dimethylpropanedihydrazide
CID 10228040
1-N,1-N',3-N,3-N'-tetraphenylpropanedihydrazide
CID 21546288
1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
CID 23539727

Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide?
The IUPAC name of 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide (CID 10230476) is 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide.
What is the SMILES notation for 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide?
The canonical SMILES for 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide is O=C(CC(=O)NN(C(=S)C1CCCCC1)c1ccccc1)NN(C(=S)C1CCCCC1)c1ccccc1.
What is the InChIKey of 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide?
The InChIKey is OJLYIOHRGTUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S2/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/h3-4,9-12,17-20,22-23H,1-2,5-8,13-16,21H2,(H,30,34)(H,31,35).
What are the key properties of 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide?
1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide has a molecular weight of 536.77 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide is sourced from PubChem (CID 10230476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).