4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol

C12H19BrN2OS — CID 64927358

IUPAC4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CSc1ncccc1Br
InChIInChI=1S/C12H19BrN2OS/c1-2-6-14-10(5-8-16)9-17-12-11(13)4-3-7-15-12/h3-4,7,10,14,16H,2,5-6,8-9H2,1H3
InChIKeyOGWJQGZEJLPZRB-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.69
Rot. Bonds8

About 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol

4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol (PubChem CID 64927358) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol
PubChem CID64927358
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CSc1ncccc1Br
InChIInChI=1S/C12H19BrN2OS/c1-2-6-14-10(5-8-16)9-17-12-11(13)4-3-7-15-12/h3-4,7,10,14,16H,2,5-6,8-9H2,1H3
InChIKeyOGWJQGZEJLPZRB-UHFFFAOYSA-N
XLogP2.69
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine
CID 106808446
1-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethylbutan-2-amine
CID 64629220
3-(propylamino)-4-pyrazin-2-ylsulfanylbutan-1-ol
CID 64928338
1-[(3-chloro-2-pyridinyl)sulfanyl]-N-ethylpentan-2-amine
CID 64630670
1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
CID 64631646
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine
CID 106808448
4-(2,4-dimethylphenyl)sulfanyl-3-(propylamino)butan-1-ol
CID 64928528
4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol
CID 64928930
3-bromo-2-(methylsulfanylmethylsulfanyl)pyridine
CID 130835217
3-(propylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-ol
CID 65041207
N-[2-[(3-chloro-2-pyridinyl)sulfanyl]-1-cyclopropylethyl]propan-1-amine
CID 64629049
2-amino-4-[(3-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821539

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol (CID 64927358) is 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol is CCCNC(CCO)CSc1ncccc1Br.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol?
The InChIKey is OGWJQGZEJLPZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-2-6-14-10(5-8-16)9-17-12-11(13)4-3-7-15-12/h3-4,7,10,14,16H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol?
4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol has a molecular weight of 319.27 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanyl]-3-(propylamino)butan-1-ol is sourced from PubChem (CID 64927358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).