2-cyano-N-phenylmorpholine-4-carbothioamide

C12H13N3OS — CID 115616233

IUPAC2-cyano-N-phenylmorpholine-4-carbothioamide
SMILESN#CC1CN(C(=S)Nc2ccccc2)CCO1
InChIInChI=1S/C12H13N3OS/c13-8-11-9-15(6-7-16-11)12(17)14-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2,(H,14,17)
InChIKeyNBMZORHTASXKRA-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.61
Rot. Bonds1

About 2-cyano-N-phenylmorpholine-4-carbothioamide

2-cyano-N-phenylmorpholine-4-carbothioamide (PubChem CID 115616233) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-cyano-N-phenylmorpholine-4-carbothioamide.

Molecular Properties

Compound Name2-cyano-N-phenylmorpholine-4-carbothioamide
PubChem CID115616233
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-cyano-N-phenylmorpholine-4-carbothioamide
SMILESN#CC1CN(C(=S)Nc2ccccc2)CCO1
InChIInChI=1S/C12H13N3OS/c13-8-11-9-15(6-7-16-11)12(17)14-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2,(H,14,17)
InChIKeyNBMZORHTASXKRA-UHFFFAOYSA-N
XLogP1.61
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-phenylmorpholine-4-carbothioamide?
The IUPAC name of 2-cyano-N-phenylmorpholine-4-carbothioamide (CID 115616233) is 2-cyano-N-phenylmorpholine-4-carbothioamide.
What is the SMILES notation for 2-cyano-N-phenylmorpholine-4-carbothioamide?
The canonical SMILES for 2-cyano-N-phenylmorpholine-4-carbothioamide is N#CC1CN(C(=S)Nc2ccccc2)CCO1.
What is the InChIKey of 2-cyano-N-phenylmorpholine-4-carbothioamide?
The InChIKey is NBMZORHTASXKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-8-11-9-15(6-7-16-11)12(17)14-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2,(H,14,17).
What are the key properties of 2-cyano-N-phenylmorpholine-4-carbothioamide?
2-cyano-N-phenylmorpholine-4-carbothioamide has a molecular weight of 247.32 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-phenylmorpholine-4-carbothioamide is sourced from PubChem (CID 115616233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).