2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide

C13H17FN2OS — CID 104958779

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
SMILESC[C@@H]1CN(c2cccc(F)c2C(N)=S)C[C@H](C)O1
InChIInChI=1S/C13H17FN2OS/c1-8-6-16(7-9(2)17-8)11-5-3-4-10(14)12(11)13(15)18/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)/t8-,9+
InChIKeyUGMVXTRTYRAJAY-DTORHVGOSA-N
MW268.36 g/mol
LogP2.07
Rot. Bonds2

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide (PubChem CID 104958779) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
PubChem CID104958779
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
SMILESC[C@@H]1CN(c2cccc(F)c2C(N)=S)C[C@H](C)O1
InChIInChI=1S/C13H17FN2OS/c1-8-6-16(7-9(2)17-8)11-5-3-4-10(14)12(11)13(15)18/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)/t8-,9+
InChIKeyUGMVXTRTYRAJAY-DTORHVGOSA-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-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 102932907
1-[2-(2,6-dimethylmorpholin-4-yl)-6-fluorophenyl]ethanol
CID 43505903
(1R)-1-[2-(2,6-dimethylmorpholin-4-yl)-6-fluorophenyl]ethanol
CID 55184646
2-fluoro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 79516134
2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593344
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
CID 79516301
2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513878
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]benzamide
CID 68507649
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79515253

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide (CID 104958779) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide is C[C@@H]1CN(c2cccc(F)c2C(N)=S)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide?
The InChIKey is UGMVXTRTYRAJAY-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-8-6-16(7-9(2)17-8)11-5-3-4-10(14)12(11)13(15)18/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)/t8-,9+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-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 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 104958779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).