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

C9H19ClN2OS — CID 122182300

IUPACO-propyl 4-methylpiperazine-1-carbothioate;hydrochloride
SMILESCCCOC(=S)N1CCN(C)CC1.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-3-8-12-9(13)11-6-4-10(2)5-7-11;/h3-8H2,1-2H3;1H
InChIKeyGHQOHRIEURWSID-UHFFFAOYSA-N
MW238.78 g/mol
LogP1.37
Rot. Bonds2

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

O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride (PubChem CID 122182300) has the molecular formula C9H19ClN2OS and a molecular weight of 238.78 g/mol. Its IUPAC name is O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride.

Molecular Properties

Compound NameO-propyl 4-methylpiperazine-1-carbothioate;hydrochloride
PubChem CID122182300
Molecular FormulaC9H19ClN2OS
Molecular Weight238.78 g/mol
Exact Mass238.09
IUPAC NameO-propyl 4-methylpiperazine-1-carbothioate;hydrochloride
SMILESCCCOC(=S)N1CCN(C)CC1.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-3-8-12-9(13)11-6-4-10(2)5-7-11;/h3-8H2,1-2H3;1H
InChIKeyGHQOHRIEURWSID-UHFFFAOYSA-N
XLogP1.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.78
LogP ≤ 51.37
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-propyl 4-methylpiperazine-1-carbothioate;hydrochloride?
The IUPAC name of O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride (CID 122182300) is O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride.
What is the SMILES notation for O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride?
The canonical SMILES for O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride is CCCOC(=S)N1CCN(C)CC1.Cl.
What is the InChIKey of O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride?
The InChIKey is GHQOHRIEURWSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS.ClH/c1-3-8-12-9(13)11-6-4-10(2)5-7-11;/h3-8H2,1-2H3;1H.
What are the key properties of O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride?
O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride has a molecular weight of 238.78 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride is sourced from PubChem (CID 122182300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).