(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone

C12H15FN2OS — CID 115683387

IUPAC(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
SMILESCC1(C)CN(C(=O)c2ccnc(F)c2)CCS1
InChIInChI=1S/C12H15FN2OS/c1-12(2)8-15(5-6-17-12)11(16)9-3-4-14-10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyMWCPBJSOWXEZBW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.19
Rot. Bonds1

About (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone

(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone (PubChem CID 115683387) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
PubChem CID115683387
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
SMILESCC1(C)CN(C(=O)c2ccnc(F)c2)CCS1
InChIInChI=1S/C12H15FN2OS/c1-12(2)8-15(5-6-17-12)11(16)9-3-4-14-10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyMWCPBJSOWXEZBW-UHFFFAOYSA-N
XLogP2.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethylmorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone
CID 61294351
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
(5-bromo-3-pyridinyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683389
(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone
CID 166188216
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
(2,2-dimethylthiomorpholin-4-yl)-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 96570693
(3,4-dimethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 79036479
[4-(aminomethyl)phenyl]-(2,2-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 119328217
4-(2-fluoropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 64680303
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282
(2,2-dimethylthiomorpholin-4-yl)-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 71923473

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone?
The IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone (CID 115683387) is (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone?
The canonical SMILES for (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone is CC1(C)CN(C(=O)c2ccnc(F)c2)CCS1.
What is the InChIKey of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone?
The InChIKey is MWCPBJSOWXEZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-12(2)8-15(5-6-17-12)11(16)9-3-4-14-10(13)7-9/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone?
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone has a molecular weight of 254.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 115683387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).