[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine

C12H17BrN2O2S — CID 102882649

IUPAC[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
SMILESCC1CS(=O)(=O)CCN1c1cc(Br)ccc1CN
InChIInChI=1S/C12H17BrN2O2S/c1-9-8-18(16,17)5-4-15(9)12-6-11(13)3-2-10(12)7-14/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyYJLDDBMNROSDGR-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.53
Rot. Bonds2

About [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine

[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine (PubChem CID 102882649) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
PubChem CID102882649
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
SMILESCC1CS(=O)(=O)CCN1c1cc(Br)ccc1CN
InChIInChI=1S/C12H17BrN2O2S/c1-9-8-18(16,17)5-4-15(9)12-6-11(13)3-2-10(12)7-14/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyYJLDDBMNROSDGR-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-2-amine
CID 102884920
[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methanamine
CID 102882640
4-[2-(bromomethyl)-4-fluorophenyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 107085438
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600
2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882558
[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]methanamine
CID 102884804
N-[[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine
CID 102884896
1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine
CID 102883963
[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66383581
1-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-amine
CID 102884022
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511
1-[1-[2-(aminomethyl)-5-bromophenyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986174

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine (CID 102882649) is [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine is CC1CS(=O)(=O)CCN1c1cc(Br)ccc1CN.
What is the InChIKey of [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine?
The InChIKey is YJLDDBMNROSDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-9-8-18(16,17)5-4-15(9)12-6-11(13)3-2-10(12)7-14/h2-3,6,9H,4-5,7-8,14H2,1H3.
What are the key properties of [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine?
[4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine has a molecular weight of 333.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine is sourced from PubChem (CID 102882649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).