(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H15FN2O3S — CID 102882172

IUPAC(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c1-8-7-19(17,18)5-4-15(8)12(16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyYRVAHBNXCAQTEL-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.67
Rot. Bonds1

About (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102882172) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102882172
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c1-8-7-19(17,18)5-4-15(8)12(16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyYRVAHBNXCAQTEL-UHFFFAOYSA-N
XLogP0.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
[3-amino-4-(dimethylamino)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882248
(3,5-difluoro-4-hydrazinylphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886410
(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
[4-(2-aminoethyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883272
(2-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883333
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
(2-hydrazinyl-4-pyridinyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886398
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-[4-(propylamino)phenyl]methanone
CID 102886340
6-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-dihydroindol-2-one
CID 102737404
(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883164
(3-anilinophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 166211961

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102882172) is (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1ccc(N)c(F)c1.
What is the InChIKey of (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is YRVAHBNXCAQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-8-7-19(17,18)5-4-15(8)12(16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 286.33 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102882172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).