3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine

C11H15BrN2O2S — CID 105366729

IUPAC3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine
SMILESCc1cnc(NC2CCS(=O)(=O)CC2)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-8-6-10(12)11(13-7-8)14-9-2-4-17(15,16)5-3-9/h6-7,9H,2-5H2,1H3,(H,13,14)
InChIKeyMZRMLVHSLCPHJC-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.14
Rot. Bonds2

About 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine

3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine (PubChem CID 105366729) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine
PubChem CID105366729
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine
SMILESCc1cnc(NC2CCS(=O)(=O)CC2)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-8-6-10(12)11(13-7-8)14-9-2-4-17(15,16)5-3-9/h6-7,9H,2-5H2,1H3,(H,13,14)
InChIKeyMZRMLVHSLCPHJC-UHFFFAOYSA-N
XLogP2.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine?
The IUPAC name of 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine (CID 105366729) is 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine?
The canonical SMILES for 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine is Cc1cnc(NC2CCS(=O)(=O)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine?
The InChIKey is MZRMLVHSLCPHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8-6-10(12)11(13-7-8)14-9-2-4-17(15,16)5-3-9/h6-7,9H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine?
3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine has a molecular weight of 319.22 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine is sourced from PubChem (CID 105366729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).