2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine

C16H14BrN3S — CID 63818147

IUPAC2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine
SMILESNCCc1ccc(Br)cc1Sc1ncnc2ccccc12
InChIInChI=1S/C16H14BrN3S/c17-12-6-5-11(7-8-18)15(9-12)21-16-13-3-1-2-4-14(13)19-10-20-16/h1-6,9-10H,7-8,18H2
InChIKeyQOOADDCTIPETIG-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.04
Rot. Bonds4

About 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine

2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine (PubChem CID 63818147) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine
PubChem CID63818147
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine
SMILESNCCc1ccc(Br)cc1Sc1ncnc2ccccc12
InChIInChI=1S/C16H14BrN3S/c17-12-6-5-11(7-8-18)15(9-12)21-16-13-3-1-2-4-14(13)19-10-20-16/h1-6,9-10H,7-8,18H2
InChIKeyQOOADDCTIPETIG-UHFFFAOYSA-N
XLogP4.04
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine (CID 63818147) is 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine is NCCc1ccc(Br)cc1Sc1ncnc2ccccc12.
What is the InChIKey of 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine?
The InChIKey is QOOADDCTIPETIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c17-12-6-5-11(7-8-18)15(9-12)21-16-13-3-1-2-4-14(13)19-10-20-16/h1-6,9-10H,7-8,18H2.
What are the key properties of 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine?
2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine has a molecular weight of 360.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 63818147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).