1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine

C9H13BrN2S — CID 64631646

IUPAC1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
SMILESCNC(C)CSc1ncccc1Br
InChIInChI=1S/C9H13BrN2S/c1-7(11-2)6-13-9-8(10)4-3-5-12-9/h3-5,7,11H,6H2,1-2H3
InChIKeyXMFTWTYSSFUDGY-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.54
Rot. Bonds4

About 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine

1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine (PubChem CID 64631646) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
PubChem CID64631646
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
SMILESCNC(C)CSc1ncccc1Br
InChIInChI=1S/C9H13BrN2S/c1-7(11-2)6-13-9-8(10)4-3-5-12-9/h3-5,7,11H,6H2,1-2H3
InChIKeyXMFTWTYSSFUDGY-UHFFFAOYSA-N
XLogP2.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine?
The IUPAC name of 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine (CID 64631646) is 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine is CNC(C)CSc1ncccc1Br.
What is the InChIKey of 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine?
The InChIKey is XMFTWTYSSFUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c1-7(11-2)6-13-9-8(10)4-3-5-12-9/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine?
1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine has a molecular weight of 261.19 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine is sourced from PubChem (CID 64631646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).