3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide

C14H26N4O2S — CID 142205207

IUPAC3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide
SMILESCN(C)NC(=O)CC(=O)NN(C)C(=S)C1CCCCCC1
InChIInChI=1S/C14H26N4O2S/c1-17(2)15-12(19)10-13(20)16-18(3)14(21)11-8-6-4-5-7-9-11/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyCMDHWPIZZKPPOA-UHFFFAOYSA-N
MW314.46 g/mol
LogP1.23
Rot. Bonds4

About 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide

3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide (PubChem CID 142205207) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide.

Molecular Properties

Compound Name3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide
PubChem CID142205207
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide
SMILESCN(C)NC(=O)CC(=O)NN(C)C(=S)C1CCCCCC1
InChIInChI=1S/C14H26N4O2S/c1-17(2)15-12(19)10-13(20)16-18(3)14(21)11-8-6-4-5-7-9-11/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyCMDHWPIZZKPPOA-UHFFFAOYSA-N
XLogP1.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 51.23
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'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide?
The IUPAC name of 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide (CID 142205207) is 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide.
What is the SMILES notation for 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide?
The canonical SMILES for 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide is CN(C)NC(=O)CC(=O)NN(C)C(=S)C1CCCCCC1.
What is the InChIKey of 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide?
The InChIKey is CMDHWPIZZKPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-17(2)15-12(19)10-13(20)16-18(3)14(21)11-8-6-4-5-7-9-11/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20).
What are the key properties of 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide?
3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide has a molecular weight of 314.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide is sourced from PubChem (CID 142205207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).