6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine

C17H16BrN3S — CID 20545417

IUPAC6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine
SMILESCC(CSc1ccccc1)Nc1ncnc2ccc(Br)cc12
InChIInChI=1S/C17H16BrN3S/c1-12(10-22-14-5-3-2-4-6-14)21-17-15-9-13(18)7-8-16(15)19-11-20-17/h2-9,11-12H,10H2,1H3,(H,19,20,21)
InChIKeyYDCDPZGEEHGXMF-UHFFFAOYSA-N
MW374.31 g/mol
LogP4.99
Rot. Bonds5

About 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine

6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine (PubChem CID 20545417) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine
PubChem CID20545417
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine
SMILESCC(CSc1ccccc1)Nc1ncnc2ccc(Br)cc12
InChIInChI=1S/C17H16BrN3S/c1-12(10-22-14-5-3-2-4-6-14)21-17-15-9-13(18)7-8-16(15)19-11-20-17/h2-9,11-12H,10H2,1H3,(H,19,20,21)
InChIKeyYDCDPZGEEHGXMF-UHFFFAOYSA-N
XLogP4.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine?
The IUPAC name of 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine (CID 20545417) is 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine is CC(CSc1ccccc1)Nc1ncnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine?
The InChIKey is YDCDPZGEEHGXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3S/c1-12(10-22-14-5-3-2-4-6-14)21-17-15-9-13(18)7-8-16(15)19-11-20-17/h2-9,11-12H,10H2,1H3,(H,19,20,21).
What are the key properties of 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine?
6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine has a molecular weight of 374.31 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 20545417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).