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

C13H17FN2OS — CID 79513878

IUPAC2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
SMILESCC1(C)CN(c2cccc(F)c2C(N)=S)CCO1
InChIInChI=1S/C13H17FN2OS/c1-13(2)8-16(6-7-17-13)10-5-3-4-9(14)11(10)12(15)18/h3-5H,6-8H2,1-2H3,(H2,15,18)
InChIKeyMWOKRLKMANUBMQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.08
Rot. Bonds2

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

2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide (PubChem CID 79513878) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
PubChem CID79513878
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
SMILESCC1(C)CN(c2cccc(F)c2C(N)=S)CCO1
InChIInChI=1S/C13H17FN2OS/c1-13(2)8-16(6-7-17-13)10-5-3-4-9(14)11(10)12(15)18/h3-5H,6-8H2,1-2H3,(H2,15,18)
InChIKeyMWOKRLKMANUBMQ-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-chloro-6-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 62503139
2-(2,2-dimethylmorpholin-4-yl)-6-fluoroaniline
CID 60790067
2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
CID 107392701
2-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
CID 104958779
4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide
CID 54934203
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
CID 79516301
3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 82804146
2-chloro-6-(2,2-dimethylmorpholin-4-yl)aniline
CID 104834174
2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
2-(2,2-dimethylmorpholin-4-yl)benzoic acid
CID 43592982
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide (CID 79513878) is 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide is CC1(C)CN(c2cccc(F)c2C(N)=S)CCO1.
What is the InChIKey of 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide?
The InChIKey is MWOKRLKMANUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-13(2)8-16(6-7-17-13)10-5-3-4-9(14)11(10)12(15)18/h3-5H,6-8H2,1-2H3,(H2,15,18).
What are the key properties of 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide?
2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79513878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).