O-ethyl 4-methylpiperazine-1-carbothioate

C8H16N2OS — CID 14975100

IUPACO-ethyl 4-methylpiperazine-1-carbothioate
SMILESCCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C8H16N2OS/c1-3-11-8(12)10-6-4-9(2)5-7-10/h3-7H2,1-2H3
InChIKeyHPBCJTRUVSLAFD-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.56
Rot. Bonds1

About O-ethyl 4-methylpiperazine-1-carbothioate

O-ethyl 4-methylpiperazine-1-carbothioate (PubChem CID 14975100) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is O-ethyl 4-methylpiperazine-1-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-methylpiperazine-1-carbothioate
PubChem CID14975100
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC NameO-ethyl 4-methylpiperazine-1-carbothioate
SMILESCCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C8H16N2OS/c1-3-11-8(12)10-6-4-9(2)5-7-10/h3-7H2,1-2H3
InChIKeyHPBCJTRUVSLAFD-UHFFFAOYSA-N
XLogP0.56
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.56
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-ethyl 4-methylpiperazine-1-carbothioate?
The IUPAC name of O-ethyl 4-methylpiperazine-1-carbothioate (CID 14975100) is O-ethyl 4-methylpiperazine-1-carbothioate.
What is the SMILES notation for O-ethyl 4-methylpiperazine-1-carbothioate?
The canonical SMILES for O-ethyl 4-methylpiperazine-1-carbothioate is CCOC(=S)N1CCN(C)CC1.
What is the InChIKey of O-ethyl 4-methylpiperazine-1-carbothioate?
The InChIKey is HPBCJTRUVSLAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-3-11-8(12)10-6-4-9(2)5-7-10/h3-7H2,1-2H3.
What are the key properties of O-ethyl 4-methylpiperazine-1-carbothioate?
O-ethyl 4-methylpiperazine-1-carbothioate has a molecular weight of 188.30 g/mol, XLogP of 0.56, 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 is sourced from PubChem (CID 14975100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).