ethyl N-phenylmorpholine-4-carboximidothioate

C13H18N2OS — CID 829622

IUPACethyl N-phenylmorpholine-4-carboximidothioate
SMILESCCS/C(=N\c1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18N2OS/c1-2-17-13(15-8-10-16-11-9-15)14-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/b14-13-
InChIKeyUBDQJUOVMRPZMS-YPKPFQOOSA-N
MW250.37 g/mol
LogP2.76
Rot. Bonds2

About ethyl N-phenylmorpholine-4-carboximidothioate

ethyl N-phenylmorpholine-4-carboximidothioate (PubChem CID 829622) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is ethyl N-phenylmorpholine-4-carboximidothioate.

Molecular Properties

Compound Nameethyl N-phenylmorpholine-4-carboximidothioate
PubChem CID829622
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Nameethyl N-phenylmorpholine-4-carboximidothioate
SMILESCCS/C(=N\c1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18N2OS/c1-2-17-13(15-8-10-16-11-9-15)14-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/b14-13-
InChIKeyUBDQJUOVMRPZMS-YPKPFQOOSA-N
XLogP2.76
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-phenylmorpholine-4-carboximidothioate?
The IUPAC name of ethyl N-phenylmorpholine-4-carboximidothioate (CID 829622) is ethyl N-phenylmorpholine-4-carboximidothioate.
What is the SMILES notation for ethyl N-phenylmorpholine-4-carboximidothioate?
The canonical SMILES for ethyl N-phenylmorpholine-4-carboximidothioate is CCS/C(=N\c1ccccc1)N1CCOCC1.
What is the InChIKey of ethyl N-phenylmorpholine-4-carboximidothioate?
The InChIKey is UBDQJUOVMRPZMS-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-17-13(15-8-10-16-11-9-15)14-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/b14-13-.
What are the key properties of ethyl N-phenylmorpholine-4-carboximidothioate?
ethyl N-phenylmorpholine-4-carboximidothioate has a molecular weight of 250.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-phenylmorpholine-4-carboximidothioate is sourced from PubChem (CID 829622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).