4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide

C13H17FN2OS — CID 113295776

IUPAC4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(F)c2)CC(C)O1
InChIInChI=1S/C13H17FN2OS/c1-8-6-16(7-9(2)17-8)10-3-4-11(13(15)18)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)
InChIKeyCCRYECIFWFITJA-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.07
Rot. Bonds2

About 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide

4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide (PubChem CID 113295776) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
PubChem CID113295776
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(F)c2)CC(C)O1
InChIInChI=1S/C13H17FN2OS/c1-8-6-16(7-9(2)17-8)10-3-4-11(13(15)18)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)
InChIKeyCCRYECIFWFITJA-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593328
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 115367942
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368419
4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 106669546
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
2-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
CID 104958779
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766
2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 107279407

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide (CID 113295776) is 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide is CC1CN(c2ccc(C(N)=S)c(F)c2)CC(C)O1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide?
The InChIKey is CCRYECIFWFITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-8-6-16(7-9(2)17-8)10-3-4-11(13(15)18)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18).
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide?
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 113295776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).