1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one

C14H13BrN2OS — CID 66144236

IUPAC1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one
SMILESNc1ccncc1CC(=O)CSc1ccccc1Br
InChIInChI=1S/C14H13BrN2OS/c15-12-3-1-2-4-14(12)19-9-11(18)7-10-8-17-6-5-13(10)16/h1-6,8H,7,9H2,(H2,16,17)
InChIKeyBEGQRIGBWOZVAH-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.33
Rot. Bonds5

About 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one

1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one (PubChem CID 66144236) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one
PubChem CID66144236
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one
SMILESNc1ccncc1CC(=O)CSc1ccccc1Br
InChIInChI=1S/C14H13BrN2OS/c15-12-3-1-2-4-14(12)19-9-11(18)7-10-8-17-6-5-13(10)16/h1-6,8H,7,9H2,(H2,16,17)
InChIKeyBEGQRIGBWOZVAH-UHFFFAOYSA-N
XLogP3.33
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3-pyridinyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66085997
1-(2-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)propan-2-one
CID 66143656
1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66142679
1-(2-bromophenyl)sulfanyl-3-(2-chloro-5-fluorophenyl)propan-2-one
CID 102617725
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66145597
3-[2-(2-bromophenyl)sulfanyl-1-hydrazinylethyl]pyridin-4-amine
CID 105238112
3-(4-amino-3-pyridinyl)-2-phenylpropanoic acid
CID 81009067
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66143066
1-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)propan-2-one
CID 66144232
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610
1-(4-amino-3-pyridinyl)-3-(propylamino)propan-2-one
CID 116562799
4-amino-1-(4-amino-3-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608441

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one (CID 66144236) is 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one is Nc1ccncc1CC(=O)CSc1ccccc1Br.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
The InChIKey is BEGQRIGBWOZVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c15-12-3-1-2-4-14(12)19-9-11(18)7-10-8-17-6-5-13(10)16/h1-6,8H,7,9H2,(H2,16,17).
What are the key properties of 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one?
1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one has a molecular weight of 337.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66144236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).