(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine

C16H14BrN3S — CID 63370242

IUPAC(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncnc3ccccc23)c(Br)c1
InChIInChI=1S/C16H14BrN3S/c1-10(18)11-6-7-15(13(17)8-11)21-16-12-4-2-3-5-14(12)19-9-20-16/h2-10H,18H2,1H3/t10-/m0/s1
InChIKeyLJVTVPYPQRXWHV-JTQLQIEISA-N
MW360.28 g/mol
LogP4.56
Rot. Bonds3

About (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine

(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine (PubChem CID 63370242) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine
PubChem CID63370242
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncnc3ccccc23)c(Br)c1
InChIInChI=1S/C16H14BrN3S/c1-10(18)11-6-7-15(13(17)8-11)21-16-12-4-2-3-5-14(12)19-9-20-16/h2-10H,18H2,1H3/t10-/m0/s1
InChIKeyLJVTVPYPQRXWHV-JTQLQIEISA-N
XLogP4.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine (CID 63370242) is (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine is C[C@H](N)c1ccc(Sc2ncnc3ccccc23)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine?
The InChIKey is LJVTVPYPQRXWHV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrN3S/c1-10(18)11-6-7-15(13(17)8-11)21-16-12-4-2-3-5-14(12)19-9-20-16/h2-10H,18H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine?
(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine has a molecular weight of 360.28 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 63370242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).