(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

C13H16F2N2OS — CID 107121474

IUPAC(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(F)cc(N)c2F)CCS1
InChIInChI=1S/C13H16F2N2OS/c1-13(2)7-17(3-4-19-13)12(18)9-5-8(14)6-10(16)11(9)15/h5-6H,3-4,7,16H2,1-2H3
InChIKeyJMPCSTOUWBAPDL-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.51
Rot. Bonds1

About (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone

(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (PubChem CID 107121474) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
PubChem CID107121474
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(F)cc(N)c2F)CCS1
InChIInChI=1S/C13H16F2N2OS/c1-13(2)7-17(3-4-19-13)12(18)9-5-8(14)6-10(16)11(9)15/h5-6H,3-4,7,16H2,1-2H3
InChIKeyJMPCSTOUWBAPDL-UHFFFAOYSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
(3-amino-2,5-difluorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107121477
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297613
(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107121163
(3-amino-2,5-difluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107120733
(4-amino-5-chloro-2-methoxyphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 119791871
(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
CID 107210357
(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 107121558
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115683387
(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113337887
5-(2,2-dimethylthiomorpholine-4-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103739963

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone (CID 107121474) is (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is CC1(C)CN(C(=O)c2cc(F)cc(N)c2F)CCS1.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is JMPCSTOUWBAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-13(2)7-17(3-4-19-13)12(18)9-5-8(14)6-10(16)11(9)15/h5-6H,3-4,7,16H2,1-2H3.
What are the key properties of (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone?
(3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 286.35 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107121474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).