ethyl 2-(diethylcarbamothioylsulfanyl)propanoate

C10H19NO2S2 — CID 58159342

IUPACethyl 2-(diethylcarbamothioylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SC(=S)N(CC)CC
InChIInChI=1S/C10H19NO2S2/c1-5-11(6-2)10(14)15-8(4)9(12)13-7-3/h8H,5-7H2,1-4H3
InChIKeyNTDKNLVAZJGVRK-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-(diethylcarbamothioylsulfanyl)propanoate

ethyl 2-(diethylcarbamothioylsulfanyl)propanoate (PubChem CID 58159342) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is ethyl 2-(diethylcarbamothioylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(diethylcarbamothioylsulfanyl)propanoate
PubChem CID58159342
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Nameethyl 2-(diethylcarbamothioylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SC(=S)N(CC)CC
InChIInChI=1S/C10H19NO2S2/c1-5-11(6-2)10(14)15-8(4)9(12)13-7-3/h8H,5-7H2,1-4H3
InChIKeyNTDKNLVAZJGVRK-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(diethylcarbamothioylsulfanyl)propanoate 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 ethyl 2-(diethylcarbamothioylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(diethylcarbamothioylsulfanyl)propanoate (CID 58159342) is ethyl 2-(diethylcarbamothioylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(diethylcarbamothioylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(diethylcarbamothioylsulfanyl)propanoate is CCOC(=O)C(C)SC(=S)N(CC)CC.
What is the InChIKey of ethyl 2-(diethylcarbamothioylsulfanyl)propanoate?
The InChIKey is NTDKNLVAZJGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-5-11(6-2)10(14)15-8(4)9(12)13-7-3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(diethylcarbamothioylsulfanyl)propanoate?
ethyl 2-(diethylcarbamothioylsulfanyl)propanoate has a molecular weight of 249.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylcarbamothioylsulfanyl)propanoate is sourced from PubChem (CID 58159342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).