(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H15BrN2O3S — CID 102882272

IUPAC(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-8-7-19(17,18)5-4-15(8)12(16)10-6-9(14)2-3-11(10)13/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyAKJWPKUPWNOXLK-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.29
Rot. Bonds1

About (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102882272) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102882272
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-8-7-19(17,18)5-4-15(8)12(16)10-6-9(14)2-3-11(10)13/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyAKJWPKUPWNOXLK-UHFFFAOYSA-N
XLogP1.29
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.29
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

(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
(2,4-dibromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103882913
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882239
(2-chloro-5-hydroxyphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 106502246
(4-amino-1H-pyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882270
(3-amino-2-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882287
(2-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883333
(2-amino-3-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882245
(5-amino-2-bromophenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62122988
(2-hydrazinyl-5-methylphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886399
(5-amino-1H-pyrazol-4-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885522

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102882272) is (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1cc(N)ccc1Br.
What is the InChIKey of (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is AKJWPKUPWNOXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-8-7-19(17,18)5-4-15(8)12(16)10-6-9(14)2-3-11(10)13/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 347.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102882272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).