S-(phenylcarbamoyl) ethanethioate

C9H9NO2S — CID 130006234

IUPACS-(phenylcarbamoyl) ethanethioate
SMILESCC(=O)SC(=O)Nc1ccccc1
InChIInChI=1S/C9H9NO2S/c1-7(11)13-9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12)
InChIKeyJNJPADCTJPFZRQ-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.50
Rot. Bonds1

About S-(phenylcarbamoyl) ethanethioate

S-(phenylcarbamoyl) ethanethioate (PubChem CID 130006234) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is S-(phenylcarbamoyl) ethanethioate.

Molecular Properties

Compound NameS-(phenylcarbamoyl) ethanethioate
PubChem CID130006234
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC NameS-(phenylcarbamoyl) ethanethioate
SMILESCC(=O)SC(=O)Nc1ccccc1
InChIInChI=1S/C9H9NO2S/c1-7(11)13-9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12)
InChIKeyJNJPADCTJPFZRQ-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cobalt;N-phenylacetamide
CID 158689050
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
acetyl bromide;N-phenylacetamide
CID 175285562
N-methylethanamine;N-phenylacetamide
CID 156841550
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
N-phenylacetamide;toluene
CID 175205531
deuteriomethane;ethane;N-phenylacetamide
CID 91156750
nitrous acid;N-phenylacetamide
CID 174797407
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
acetohydrazide;N-phenylacetamide;hydrate
CID 174786539
3-oxo-N-phenylbutanamide
CID 161275903
S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate
CID 16686573

Frequently Asked Questions

What is the IUPAC name of S-(phenylcarbamoyl) ethanethioate?
The IUPAC name of S-(phenylcarbamoyl) ethanethioate (CID 130006234) is S-(phenylcarbamoyl) ethanethioate.
What is the SMILES notation for S-(phenylcarbamoyl) ethanethioate?
The canonical SMILES for S-(phenylcarbamoyl) ethanethioate is CC(=O)SC(=O)Nc1ccccc1.
What is the InChIKey of S-(phenylcarbamoyl) ethanethioate?
The InChIKey is JNJPADCTJPFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-7(11)13-9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12).
What are the key properties of S-(phenylcarbamoyl) ethanethioate?
S-(phenylcarbamoyl) ethanethioate has a molecular weight of 195.24 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(phenylcarbamoyl) ethanethioate is sourced from PubChem (CID 130006234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).