[3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone

C12H14F2N2OS — CID 63187323

IUPAC[3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone
SMILESCNc1c(F)cc(C(=O)N2CCSCC2)cc1F
InChIInChI=1S/C12H14F2N2OS/c1-15-11-9(13)6-8(7-10(11)14)12(17)16-2-4-18-5-3-16/h6-7,15H,2-5H2,1H3
InChIKeyPIIITVRXRYKQPL-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.20
Rot. Bonds2

About [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone

[3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 63187323) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID63187323
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name[3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone
SMILESCNc1c(F)cc(C(=O)N2CCSCC2)cc1F
InChIInChI=1S/C12H14F2N2OS/c1-15-11-9(13)6-8(7-10(11)14)12(17)16-2-4-18-5-3-16/h6-7,15H,2-5H2,1H3
InChIKeyPIIITVRXRYKQPL-UHFFFAOYSA-N
XLogP2.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-difluoro-4-(methylamino)phenyl]-(4-methylazepan-1-yl)methanone
CID 63626543
thiomorpholin-4-yl-(2,4,6-trifluorophenyl)methanone
CID 164512728
[3,5-difluoro-4-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960474
[2-methyl-6-(methylamino)-4-pyridinyl]-thiomorpholin-4-ylmethanone
CID 113378982
[3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63603059
[3,5-difluoro-4-(methylamino)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64583162
[3,5-difluoro-4-(methylamino)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 63187071
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone
CID 65324906
[3,5-difluoro-4-(methylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63770035
[3,5-difluoro-4-(propylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 63187434
(3,5-difluoro-4-hydrazinylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 63185956
[3,5-difluoro-4-(methylamino)phenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 63185405

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone (CID 63187323) is [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone is CNc1c(F)cc(C(=O)N2CCSCC2)cc1F.
What is the InChIKey of [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is PIIITVRXRYKQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-15-11-9(13)6-8(7-10(11)14)12(17)16-2-4-18-5-3-16/h6-7,15H,2-5H2,1H3.
What are the key properties of [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone?
[3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 272.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(methylamino)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 63187323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).