O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride

C8H17ClN2OS — CID 122182299

IUPACO-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride
SMILESCCOC(=S)N1CCN(C)CC1.Cl
InChIInChI=1S/C8H16N2OS.ClH/c1-3-11-8(12)10-6-4-9(2)5-7-10;/h3-7H2,1-2H3;1H
InChIKeyOGLSICCVXPBFMJ-UHFFFAOYSA-N
MW224.76 g/mol
LogP0.98
Rot. Bonds1

About O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride

O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride (PubChem CID 122182299) has the molecular formula C8H17ClN2OS and a molecular weight of 224.76 g/mol. Its IUPAC name is O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameO-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride
PubChem CID122182299
Molecular FormulaC8H17ClN2OS
Molecular Weight224.76 g/mol
Exact Mass224.08
IUPAC NameO-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride
SMILESCCOC(=S)N1CCN(C)CC1.Cl
InChIInChI=1S/C8H16N2OS.ClH/c1-3-11-8(12)10-6-4-9(2)5-7-10;/h3-7H2,1-2H3;1H
InChIKeyOGLSICCVXPBFMJ-UHFFFAOYSA-N
XLogP0.98
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride?
The IUPAC name of O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride (CID 122182299) is O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride.
What is the SMILES notation for O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride?
The canonical SMILES for O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride is CCOC(=S)N1CCN(C)CC1.Cl.
What is the InChIKey of O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride?
The InChIKey is OGLSICCVXPBFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS.ClH/c1-3-11-8(12)10-6-4-9(2)5-7-10;/h3-7H2,1-2H3;1H.
What are the key properties of O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride?
O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride has a molecular weight of 224.76 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride is sourced from PubChem (CID 122182299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).