O-butyl 4-methylpiperazine-1-carbothioate

C10H20N2OS — CID 88923499

IUPACO-butyl 4-methylpiperazine-1-carbothioate
SMILESCCCCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C10H20N2OS/c1-3-4-9-13-10(14)12-7-5-11(2)6-8-12/h3-9H2,1-2H3
InChIKeyDOUOVLZOQGGZRI-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.34
Rot. Bonds3

About O-butyl 4-methylpiperazine-1-carbothioate

O-butyl 4-methylpiperazine-1-carbothioate (PubChem CID 88923499) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is O-butyl 4-methylpiperazine-1-carbothioate.

Molecular Properties

Compound NameO-butyl 4-methylpiperazine-1-carbothioate
PubChem CID88923499
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC NameO-butyl 4-methylpiperazine-1-carbothioate
SMILESCCCCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C10H20N2OS/c1-3-4-9-13-10(14)12-7-5-11(2)6-8-12/h3-9H2,1-2H3
InChIKeyDOUOVLZOQGGZRI-UHFFFAOYSA-N
XLogP1.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-butyl 4-methylpiperazine-1-carbothioate 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-butyl 4-methylpiperazine-1-carbothioate?
The IUPAC name of O-butyl 4-methylpiperazine-1-carbothioate (CID 88923499) is O-butyl 4-methylpiperazine-1-carbothioate.
What is the SMILES notation for O-butyl 4-methylpiperazine-1-carbothioate?
The canonical SMILES for O-butyl 4-methylpiperazine-1-carbothioate is CCCCOC(=S)N1CCN(C)CC1.
What is the InChIKey of O-butyl 4-methylpiperazine-1-carbothioate?
The InChIKey is DOUOVLZOQGGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-4-9-13-10(14)12-7-5-11(2)6-8-12/h3-9H2,1-2H3.
What are the key properties of O-butyl 4-methylpiperazine-1-carbothioate?
O-butyl 4-methylpiperazine-1-carbothioate has a molecular weight of 216.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 4-methylpiperazine-1-carbothioate is sourced from PubChem (CID 88923499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).