(2-ethoxy-2-oxoethyl)carbamothioic S-acid

C5H9NO3S — CID 123218548

IUPAC(2-ethoxy-2-oxoethyl)carbamothioic S-acid
SMILESCCOC(=O)CNC(=O)S
InChIInChI=1S/C5H9NO3S/c1-2-9-4(7)3-6-5(8)10/h2-3H2,1H3,(H2,6,8,10)
InChIKeyWVAMIZUYNRZMRK-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.19
Rot. Bonds3

About (2-ethoxy-2-oxoethyl)carbamothioic S-acid

(2-ethoxy-2-oxoethyl)carbamothioic S-acid (PubChem CID 123218548) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)carbamothioic S-acid.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)carbamothioic S-acid
PubChem CID123218548
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name(2-ethoxy-2-oxoethyl)carbamothioic S-acid
SMILESCCOC(=O)CNC(=O)S
InChIInChI=1S/C5H9NO3S/c1-2-9-4(7)3-6-5(8)10/h2-3H2,1H3,(H2,6,8,10)
InChIKeyWVAMIZUYNRZMRK-UHFFFAOYSA-N
XLogP0.19
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-ethoxy-2-oxoethyl)carbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]propanoic acid
CID 14949744
carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid
CID 87956229
ethyl 2-(propoxycarbonylamino)acetate
CID 6422290
ethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetate
CID 7020070
(2-ethoxy-2-oxoethyl) 2-acetamidoacetate
CID 4227127
ethyl 2-[(2,2-difluoroacetyl)amino]acetate
CID 103514329
ethyl 2-(diethylcarbamoylamino)acetate
CID 43385178
ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
ethyl 2-(cyclopropanecarbonylamino)acetate
CID 5228151
ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate
CID 60812140

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)carbamothioic S-acid?
The IUPAC name of (2-ethoxy-2-oxoethyl)carbamothioic S-acid (CID 123218548) is (2-ethoxy-2-oxoethyl)carbamothioic S-acid.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)carbamothioic S-acid?
The canonical SMILES for (2-ethoxy-2-oxoethyl)carbamothioic S-acid is CCOC(=O)CNC(=O)S.
What is the InChIKey of (2-ethoxy-2-oxoethyl)carbamothioic S-acid?
The InChIKey is WVAMIZUYNRZMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-2-9-4(7)3-6-5(8)10/h2-3H2,1H3,(H2,6,8,10).
What are the key properties of (2-ethoxy-2-oxoethyl)carbamothioic S-acid?
(2-ethoxy-2-oxoethyl)carbamothioic S-acid has a molecular weight of 163.20 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)carbamothioic S-acid is sourced from PubChem (CID 123218548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).