S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate

C16H15NO2S — CID 820087

IUPACS-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate
SMILESCN(C(=O)CSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-17(14-10-6-3-7-11-14)15(18)12-20-16(19)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyKGFFWMHQHJCFSA-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.22
Rot. Bonds4

About S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate

S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate (PubChem CID 820087) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate
PubChem CID820087
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameS-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate
SMILESCN(C(=O)CSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-17(14-10-6-3-7-11-14)15(18)12-20-16(19)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyKGFFWMHQHJCFSA-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate 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 S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate (CID 820087) is S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate is CN(C(=O)CSC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate?
The InChIKey is KGFFWMHQHJCFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-17(14-10-6-3-7-11-14)15(18)12-20-16(19)13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate?
S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate has a molecular weight of 285.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(N-methylanilino)-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 820087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).