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

C21H38N4O2S2 — CID 142205205

IUPAC3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione
SMILESCC(=S)C1CCCC1.CN(C)NC(=O)CC(=O)NN(C)C(=S)C1CCCCCC1
InChIInChI=1S/C14H26N4O2S.C7H12S/c1-17(2)15-12(19)10-13(20)16-18(3)14(21)11-8-6-4-5-7-9-11;1-6(8)7-4-2-3-5-7/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20);7H,2-5H2,1H3
InChIKeyPTDGRRKYVWWMQC-UHFFFAOYSA-N
MW442.70 g/mol
LogP3.80
Rot. Bonds5

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

3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione (PubChem CID 142205205) has the molecular formula C21H38N4O2S2 and a molecular weight of 442.70 g/mol. Its IUPAC name is 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione.

Molecular Properties

Compound Name3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione
PubChem CID142205205
Molecular FormulaC21H38N4O2S2
Molecular Weight442.70 g/mol
Exact Mass442.24
IUPAC Name3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione
SMILESCC(=S)C1CCCC1.CN(C)NC(=O)CC(=O)NN(C)C(=S)C1CCCCCC1
InChIInChI=1S/C14H26N4O2S.C7H12S/c1-17(2)15-12(19)10-13(20)16-18(3)14(21)11-8-6-4-5-7-9-11;1-6(8)7-4-2-3-5-7/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20);7H,2-5H2,1H3
InChIKeyPTDGRRKYVWWMQC-UHFFFAOYSA-N
XLogP3.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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;1-cyclopentylethanethione?
The IUPAC name of 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione (CID 142205205) is 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione.
What is the SMILES notation for 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione?
The canonical SMILES for 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione is CC(=S)C1CCCC1.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;1-cyclopentylethanethione?
The InChIKey is PTDGRRKYVWWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S.C7H12S/c1-17(2)15-12(19)10-13(20)16-18(3)14(21)11-8-6-4-5-7-9-11;1-6(8)7-4-2-3-5-7/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20);7H,2-5H2,1H3.
What are the key properties of 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione?
3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione has a molecular weight of 442.70 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-(cycloheptanecarbothioyl)-1-N',1-N',3-N'-trimethylpropanedihydrazide;1-cyclopentylethanethione is sourced from PubChem (CID 142205205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).