[2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine

C11H16BrN3O2S — CID 84609914

IUPAC[2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine
SMILESCc1ccc(N2CC(CN)CNS2(=O)=O)cc1Br
InChIInChI=1S/C11H16BrN3O2S/c1-8-2-3-10(4-11(8)12)15-7-9(5-13)6-14-18(15,16)17/h2-4,9,14H,5-7,13H2,1H3
InChIKeyKJQBWVCGWZHTEI-UHFFFAOYSA-N
MW334.24 g/mol
LogP0.99
Rot. Bonds2

About [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine

[2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine (PubChem CID 84609914) has the molecular formula C11H16BrN3O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine.

Molecular Properties

Compound Name[2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine
PubChem CID84609914
Molecular FormulaC11H16BrN3O2S
Molecular Weight334.24 g/mol
Exact Mass333.01
IUPAC Name[2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine
SMILESCc1ccc(N2CC(CN)CNS2(=O)=O)cc1Br
InChIInChI=1S/C11H16BrN3O2S/c1-8-2-3-10(4-11(8)12)15-7-9(5-13)6-14-18(15,16)17/h2-4,9,14H,5-7,13H2,1H3
InChIKeyKJQBWVCGWZHTEI-UHFFFAOYSA-N
XLogP0.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine?
The IUPAC name of [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine (CID 84609914) is [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine.
What is the SMILES notation for [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine?
The canonical SMILES for [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine is Cc1ccc(N2CC(CN)CNS2(=O)=O)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine?
The InChIKey is KJQBWVCGWZHTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S/c1-8-2-3-10(4-11(8)12)15-7-9(5-13)6-14-18(15,16)17/h2-4,9,14H,5-7,13H2,1H3.
What are the key properties of [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine?
[2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine has a molecular weight of 334.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-4-yl]methanamine is sourced from PubChem (CID 84609914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).