6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine

C14H23BrN2S — CID 106808446

IUPAC6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine
SMILESCCCNC(CC)CCCSc1ncccc1Br
InChIInChI=1S/C14H23BrN2S/c1-3-9-16-12(4-2)7-6-11-18-14-13(15)8-5-10-17-14/h5,8,10,12,16H,3-4,6-7,9,11H2,1-2H3
InChIKeyAQFQDRCBKGGFAV-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.49
Rot. Bonds9

About 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine

6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine (PubChem CID 106808446) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine.

Molecular Properties

Compound Name6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine
PubChem CID106808446
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine
SMILESCCCNC(CC)CCCSc1ncccc1Br
InChIInChI=1S/C14H23BrN2S/c1-3-9-16-12(4-2)7-6-11-18-14-13(15)8-5-10-17-14/h5,8,10,12,16H,3-4,6-7,9,11H2,1-2H3
InChIKeyAQFQDRCBKGGFAV-UHFFFAOYSA-N
XLogP4.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine?
The IUPAC name of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine (CID 106808446) is 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine.
What is the SMILES notation for 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine?
The canonical SMILES for 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine is CCCNC(CC)CCCSc1ncccc1Br.
What is the InChIKey of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine?
The InChIKey is AQFQDRCBKGGFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-3-9-16-12(4-2)7-6-11-18-14-13(15)8-5-10-17-14/h5,8,10,12,16H,3-4,6-7,9,11H2,1-2H3.
What are the key properties of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine?
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine has a molecular weight of 331.32 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine is sourced from PubChem (CID 106808446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).