S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate

C9H9ClN2O2S — CID 5345346

IUPACS-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate
SMILESNC(=O)SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C9H9ClN2O2S/c10-6-3-1-2-4-7(6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
InChIKeyBJXIBAQYWKHJTD-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.09
Rot. Bonds3

About S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate

S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate (PubChem CID 5345346) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate.

Molecular Properties

Compound NameS-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate
PubChem CID5345346
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC NameS-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate
SMILESNC(=O)SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C9H9ClN2O2S/c10-6-3-1-2-4-7(6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
InChIKeyBJXIBAQYWKHJTD-UHFFFAOYSA-N
XLogP2.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate?
The IUPAC name of S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate (CID 5345346) is S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate.
What is the SMILES notation for S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate?
The canonical SMILES for S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate is NC(=O)SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate?
The InChIKey is BJXIBAQYWKHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-6-3-1-2-4-7(6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13).
What are the key properties of S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate?
S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate has a molecular weight of 244.70 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-chloroanilino)-2-oxoethyl] carbamothioate is sourced from PubChem (CID 5345346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).