O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate

C14H28N2OS — CID 58756708

IUPACO-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate
SMILESCC(C)CN1CCN(C(=S)OCC(C)(C)C)CC1
InChIInChI=1S/C14H28N2OS/c1-12(2)10-15-6-8-16(9-7-15)13(18)17-11-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeySEOSFZPYJRYGKU-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.61
Rot. Bonds3

About O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate

O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate (PubChem CID 58756708) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate.

Molecular Properties

Compound NameO-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate
PubChem CID58756708
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameO-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate
SMILESCC(C)CN1CCN(C(=S)OCC(C)(C)C)CC1
InChIInChI=1S/C14H28N2OS/c1-12(2)10-15-6-8-16(9-7-15)13(18)17-11-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeySEOSFZPYJRYGKU-UHFFFAOYSA-N
XLogP2.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate?
The IUPAC name of O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate (CID 58756708) is O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate.
What is the SMILES notation for O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate?
The canonical SMILES for O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate is CC(C)CN1CCN(C(=S)OCC(C)(C)C)CC1.
What is the InChIKey of O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate?
The InChIKey is SEOSFZPYJRYGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-12(2)10-15-6-8-16(9-7-15)13(18)17-11-14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate?
O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate has a molecular weight of 272.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate is sourced from PubChem (CID 58756708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).