O-[2-(diethylamino)ethyl] N-methylcarbamothioate

C8H18N2OS — CID 139325465

IUPACO-[2-(diethylamino)ethyl] N-methylcarbamothioate
SMILESCCN(CC)CCOC(=S)NC
InChIInChI=1S/C8H18N2OS/c1-4-10(5-2)6-7-11-8(12)9-3/h4-7H2,1-3H3,(H,9,12)
InChIKeySNNKEHICUOUAQJ-UHFFFAOYSA-N
MW190.31 g/mol
LogP0.85
Rot. Bonds5

About O-[2-(diethylamino)ethyl] N-methylcarbamothioate

O-[2-(diethylamino)ethyl] N-methylcarbamothioate (PubChem CID 139325465) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is O-[2-(diethylamino)ethyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[2-(diethylamino)ethyl] N-methylcarbamothioate
PubChem CID139325465
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC NameO-[2-(diethylamino)ethyl] N-methylcarbamothioate
SMILESCCN(CC)CCOC(=S)NC
InChIInChI=1S/C8H18N2OS/c1-4-10(5-2)6-7-11-8(12)9-3/h4-7H2,1-3H3,(H,9,12)
InChIKeySNNKEHICUOUAQJ-UHFFFAOYSA-N
XLogP0.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[2-(diethylamino)ethyl] N-methylcarbamothioate 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-[2-(diethylamino)ethyl] N-methylcarbamothioate?
The IUPAC name of O-[2-(diethylamino)ethyl] N-methylcarbamothioate (CID 139325465) is O-[2-(diethylamino)ethyl] N-methylcarbamothioate.
What is the SMILES notation for O-[2-(diethylamino)ethyl] N-methylcarbamothioate?
The canonical SMILES for O-[2-(diethylamino)ethyl] N-methylcarbamothioate is CCN(CC)CCOC(=S)NC.
What is the InChIKey of O-[2-(diethylamino)ethyl] N-methylcarbamothioate?
The InChIKey is SNNKEHICUOUAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-4-10(5-2)6-7-11-8(12)9-3/h4-7H2,1-3H3,(H,9,12).
What are the key properties of O-[2-(diethylamino)ethyl] N-methylcarbamothioate?
O-[2-(diethylamino)ethyl] N-methylcarbamothioate has a molecular weight of 190.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(diethylamino)ethyl] N-methylcarbamothioate is sourced from PubChem (CID 139325465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).