O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate

C12H25N3OS — CID 515602

IUPACO-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate
SMILESCCN(CC)CCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C12H25N3OS/c1-4-14(5-2)10-11-16-12(17)15-8-6-13(3)7-9-15/h4-11H2,1-3H3
InChIKeyASDSYQRIKQDXON-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.88
Rot. Bonds5

About O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate

O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate (PubChem CID 515602) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate.

Molecular Properties

Compound NameO-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate
PubChem CID515602
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC NameO-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate
SMILESCCN(CC)CCOC(=S)N1CCN(C)CC1
InChIInChI=1S/C12H25N3OS/c1-4-14(5-2)10-11-16-12(17)15-8-6-13(3)7-9-15/h4-11H2,1-3H3
InChIKeyASDSYQRIKQDXON-UHFFFAOYSA-N
XLogP0.88
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Dimethylaminoethyl)morpholine
CID 78091
O-ethyl 4-methylpiperazine-1-carbothioate;hydrochloride
CID 122182299
O-propyl 4-methylpiperazine-1-carbothioate;hydrochloride
CID 122182300
N,N-diethyl-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanamine
CID 68265802
1,4-Bis(2-methoxyethyl)piperazine
CID 13598995
O-Ethyl 4-methylpiperazine-1-carbothioate
CID 14975100
O-propyl 4-methylpiperazine-1-carbothioate
CID 88923498
1-(2-Isocyanoethyl)-4-(2-methoxyethyl)piperazine
CID 2759431
1-(2-Methoxyethyl)-4-methylpiperazine
CID 16640868
N-ethyl-N-methyl-2-morpholin-4-ylethanamine
CID 18728204
1-Ethyl-4-(2-methoxyethyl)piperazine
CID 20426851
1-(2-Ethoxyethyl)-4-methylpiperazine
CID 22928260

Frequently Asked Questions

What is the IUPAC name of O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate?
The IUPAC name of O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate (CID 515602) is O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate.
What is the SMILES notation for O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate?
The canonical SMILES for O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate is CCN(CC)CCOC(=S)N1CCN(C)CC1.
What is the InChIKey of O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate?
The InChIKey is ASDSYQRIKQDXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-4-14(5-2)10-11-16-12(17)15-8-6-13(3)7-9-15/h4-11H2,1-3H3.
What are the key properties of O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate?
O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate has a molecular weight of 259.42 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(diethylamino)ethyl] 4-methylpiperazine-1-carbothioate is sourced from PubChem (CID 515602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).