O-propyl 4-methylpiperazine-1-carbothioate

C9H18N2OS — CID 88923498

IUPACO-propyl 4-methylpiperazine-1-carbothioate
SMILESCCCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C9H18N2OS/c1-3-8-12-9(13)11-6-4-10(2)5-7-11/h3-8H2,1-2H3
InChIKeyNOMRLSUTKJGXLK-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.95
Rot. Bonds2

About O-propyl 4-methylpiperazine-1-carbothioate

O-propyl 4-methylpiperazine-1-carbothioate (PubChem CID 88923498) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is O-propyl 4-methylpiperazine-1-carbothioate.

Molecular Properties

Compound NameO-propyl 4-methylpiperazine-1-carbothioate
PubChem CID88923498
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC NameO-propyl 4-methylpiperazine-1-carbothioate
SMILESCCCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C9H18N2OS/c1-3-8-12-9(13)11-6-4-10(2)5-7-11/h3-8H2,1-2H3
InChIKeyNOMRLSUTKJGXLK-UHFFFAOYSA-N
XLogP0.95
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride
CID 122182299
O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride
CID 122182300
O-(2-diethylaminoethyl) 4-methylpiperazine-1-carbothioate
CID 515602
Methyl-N'-n-butoxymethylpiperazin
CID 123756514
N,N'-bis(propyloxymethyl)piperazine
CID 129762536
O-Ethyl 4-methylpiperazine-1-carbothioate
CID 14975100
1-(Ethoxymethyl)-4-methylpiperazine
CID 10888189
O,O-diisopropyl piperazine-1,4-bis(carbothioate)
CID 129855781
1-(Ethoxymethyl)-4-ethylpiperazine
CID 20796065
O-(2,2-dimethylpropyl) 4-(2-methylpropyl)piperazine-1-carbothioate
CID 58756708
1-(Ethoxymethyl)-4-propylpiperazine
CID 59190052
O-butyl 4-methylpiperazine-1-carbothioate
CID 88923499

Frequently Asked Questions

What is the IUPAC name of O-propyl 4-methylpiperazine-1-carbothioate?
The IUPAC name of O-propyl 4-methylpiperazine-1-carbothioate (CID 88923498) is O-propyl 4-methylpiperazine-1-carbothioate.
What is the SMILES notation for O-propyl 4-methylpiperazine-1-carbothioate?
The canonical SMILES for O-propyl 4-methylpiperazine-1-carbothioate is CCCOC(=S)N1CCN(C)CC1.
What is the InChIKey of O-propyl 4-methylpiperazine-1-carbothioate?
The InChIKey is NOMRLSUTKJGXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-8-12-9(13)11-6-4-10(2)5-7-11/h3-8H2,1-2H3.
What are the key properties of O-propyl 4-methylpiperazine-1-carbothioate?
O-propyl 4-methylpiperazine-1-carbothioate has a molecular weight of 202.32 g/mol, XLogP of 0.95, 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 is sourced from PubChem (CID 88923498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).