ethyl 2-(anilinocarbamothioylsulfanyl)propanoate

C12H16N2O2S2 — CID 18736483

IUPACethyl 2-(anilinocarbamothioylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SC(=S)NNc1ccccc1
InChIInChI=1S/C12H16N2O2S2/c1-3-16-11(15)9(2)18-12(17)14-13-10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3,(H,14,17)
InChIKeyYRGNTKGQSRQLRV-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-(anilinocarbamothioylsulfanyl)propanoate

ethyl 2-(anilinocarbamothioylsulfanyl)propanoate (PubChem CID 18736483) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is ethyl 2-(anilinocarbamothioylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(anilinocarbamothioylsulfanyl)propanoate
PubChem CID18736483
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Nameethyl 2-(anilinocarbamothioylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SC(=S)NNc1ccccc1
InChIInChI=1S/C12H16N2O2S2/c1-3-16-11(15)9(2)18-12(17)14-13-10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3,(H,14,17)
InChIKeyYRGNTKGQSRQLRV-UHFFFAOYSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(anilinocarbamothioylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(anilinocarbamothioylsulfanyl)propanoate (CID 18736483) is ethyl 2-(anilinocarbamothioylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(anilinocarbamothioylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(anilinocarbamothioylsulfanyl)propanoate is CCOC(=O)C(C)SC(=S)NNc1ccccc1.
What is the InChIKey of ethyl 2-(anilinocarbamothioylsulfanyl)propanoate?
The InChIKey is YRGNTKGQSRQLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-3-16-11(15)9(2)18-12(17)14-13-10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3,(H,14,17).
What are the key properties of ethyl 2-(anilinocarbamothioylsulfanyl)propanoate?
ethyl 2-(anilinocarbamothioylsulfanyl)propanoate has a molecular weight of 284.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(anilinocarbamothioylsulfanyl)propanoate is sourced from PubChem (CID 18736483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).