N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

C13H17FN2OS — CID 2930103

IUPACN-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccccc2F)CC(C)O1
InChIInChI=1S/C13H17FN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)
InChIKeyFPYFVTODDGKILI-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.63
Rot. Bonds1

About N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 2930103) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID2930103
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC NameN-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccccc2F)CC(C)O1
InChIInChI=1S/C13H17FN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)
InChIKeyFPYFVTODDGKILI-UHFFFAOYSA-N
XLogP2.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.63
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 N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 2930103) is N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is CC1CN(C(=S)Nc2ccccc2F)CC(C)O1.
What is the InChIKey of N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is FPYFVTODDGKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3,(H,15,18).
What are the key properties of N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 268.36 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 2930103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).