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

C13H16F2N2OS — CID 2957705

IUPACN-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccc(F)cc2F)CC(C)O1
InChIInChI=1S/C13H16F2N2OS/c1-8-6-17(7-9(2)18-8)13(19)16-12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)
InChIKeyNPDWSOFXZHOTRV-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.77
Rot. Bonds1

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

N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 2957705) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID2957705
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccc(F)cc2F)CC(C)O1
InChIInChI=1S/C13H16F2N2OS/c1-8-6-17(7-9(2)18-8)13(19)16-12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)
InChIKeyNPDWSOFXZHOTRV-UHFFFAOYSA-N
XLogP2.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639604
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
N-(2,4-difluorophenyl)azepane-1-carbothioamide
CID 19654117
(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 40722816
(2S)-N-(2,4-difluorophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 9249053
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
(2R,6R)-N-(2-bromo-4-fluorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 94187519
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluorophenyl)methanethione
CID 930357
N-(2,4-difluorophenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19654784
(2R,6R)-N-(2-methoxy-5-methylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971545
N-(2,4-difluorophenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4558929
N-(2,4-difluorophenyl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2326591

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 2957705) is N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is CC1CN(C(=S)Nc2ccc(F)cc2F)CC(C)O1.
What is the InChIKey of N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is NPDWSOFXZHOTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-8-6-17(7-9(2)18-8)13(19)16-12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,19).
What are the key properties of N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 286.35 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 2957705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).