2,6-dimethyl-N-phenylmorpholine-4-carbothioamide

C13H18N2OS — CID 2927976

IUPAC2,6-dimethyl-N-phenylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccccc2)CC(C)O1
InChIInChI=1S/C13H18N2OS/c1-10-8-15(9-11(2)16-10)13(17)14-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,17)
InChIKeyZPOVKORAGSKPKY-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.49
Rot. Bonds1

About 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide

2,6-dimethyl-N-phenylmorpholine-4-carbothioamide (PubChem CID 2927976) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-N-phenylmorpholine-4-carbothioamide
PubChem CID2927976
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2,6-dimethyl-N-phenylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccccc2)CC(C)O1
InChIInChI=1S/C13H18N2OS/c1-10-8-15(9-11(2)16-10)13(17)14-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,17)
InChIKeyZPOVKORAGSKPKY-UHFFFAOYSA-N
XLogP2.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide?
The IUPAC name of 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide (CID 2927976) is 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide?
The canonical SMILES for 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide is CC1CN(C(=S)Nc2ccccc2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide?
The InChIKey is ZPOVKORAGSKPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-8-15(9-11(2)16-10)13(17)14-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,17).
What are the key properties of 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide?
2,6-dimethyl-N-phenylmorpholine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-phenylmorpholine-4-carbothioamide is sourced from PubChem (CID 2927976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).