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

C19H32N4O2S2 — CID 10223426

IUPAC1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
SMILESCN(NC(=O)CC(=O)NN(C)C(=S)C1CCCCC1)C(=S)C1CCCCC1
InChIInChI=1S/C19H32N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h14-15H,3-13H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyBIDLBCWAWUFRDZ-UHFFFAOYSA-N
MW412.63 g/mol
LogP3.12
Rot. Bonds4

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

1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide (PubChem CID 10223426) has the molecular formula C19H32N4O2S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
PubChem CID10223426
Molecular FormulaC19H32N4O2S2
Molecular Weight412.63 g/mol
Exact Mass412.20
IUPAC Name1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
SMILESCN(NC(=O)CC(=O)NN(C)C(=S)C1CCCCC1)C(=S)C1CCCCC1
InChIInChI=1S/C19H32N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h14-15H,3-13H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyBIDLBCWAWUFRDZ-UHFFFAOYSA-N
XLogP3.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 53.12
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 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
The IUPAC name of 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide (CID 10223426) is 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide.
What is the SMILES notation for 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
The canonical SMILES for 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide is CN(NC(=O)CC(=O)NN(C)C(=S)C1CCCCC1)C(=S)C1CCCCC1.
What is the InChIKey of 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
The InChIKey is BIDLBCWAWUFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h14-15H,3-13H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide has a molecular weight of 412.63 g/mol, XLogP of 3.12, 4 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'-dimethylpropanedihydrazide is sourced from PubChem (CID 10223426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).