3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine

C10H13BrN2S — CID 130636107

IUPAC3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine
SMILESCC1(C)SCC1Nc1ccncc1Br
InChIInChI=1S/C10H13BrN2S/c1-10(2)9(6-14-10)13-8-3-4-12-5-7(8)11/h3-5,9H,6H2,1-2H3,(H,12,13)
InChIKeyAUQQIUKXOAFSJT-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.15
Rot. Bonds2

About 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine

3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine (PubChem CID 130636107) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine
PubChem CID130636107
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine
SMILESCC1(C)SCC1Nc1ccncc1Br
InChIInChI=1S/C10H13BrN2S/c1-10(2)9(6-14-10)13-8-3-4-12-5-7(8)11/h3-5,9H,6H2,1-2H3,(H,12,13)
InChIKeyAUQQIUKXOAFSJT-UHFFFAOYSA-N
XLogP3.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine?
The IUPAC name of 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine (CID 130636107) is 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine?
The canonical SMILES for 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine is CC1(C)SCC1Nc1ccncc1Br.
What is the InChIKey of 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine?
The InChIKey is AUQQIUKXOAFSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-10(2)9(6-14-10)13-8-3-4-12-5-7(8)11/h3-5,9H,6H2,1-2H3,(H,12,13).
What are the key properties of 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine?
3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine has a molecular weight of 273.20 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-dimethylthietan-3-yl)pyridin-4-amine is sourced from PubChem (CID 130636107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).