S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate

C10H12N2O3S — CID 671768

IUPACS-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate
SMILESCOc1cccc(NC(=O)CSC(N)=O)c1
InChIInChI=1S/C10H12N2O3S/c1-15-8-4-2-3-7(5-8)12-9(13)6-16-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
InChIKeyUEVAUASSEQCPCW-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.45
Rot. Bonds4

About S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate

S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate (PubChem CID 671768) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate.

Molecular Properties

Compound NameS-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate
PubChem CID671768
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC NameS-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate
SMILESCOc1cccc(NC(=O)CSC(N)=O)c1
InChIInChI=1S/C10H12N2O3S/c1-15-8-4-2-3-7(5-8)12-9(13)6-16-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
InChIKeyUEVAUASSEQCPCW-UHFFFAOYSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxyanilino)-2-oxoethyl] carbamothioate?
The IUPAC name of S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate (CID 671768) is S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate.
What is the SMILES notation for S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate?
The canonical SMILES for S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate is COc1cccc(NC(=O)CSC(N)=O)c1.
What is the InChIKey of S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate?
The InChIKey is UEVAUASSEQCPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-15-8-4-2-3-7(5-8)12-9(13)6-16-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13).
What are the key properties of S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate?
S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate has a molecular weight of 240.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-methoxyanilino)-2-oxoethyl] carbamothioate is sourced from PubChem (CID 671768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).