4-(3-bromo-2-phenylpropyl)sulfanylquinazoline

C17H15BrN2S — CID 65015814

IUPAC4-(3-bromo-2-phenylpropyl)sulfanylquinazoline
SMILESBrCC(CSc1ncnc2ccccc12)c1ccccc1
InChIInChI=1S/C17H15BrN2S/c18-10-14(13-6-2-1-3-7-13)11-21-17-15-8-4-5-9-16(15)19-12-20-17/h1-9,12,14H,10-11H2
InChIKeyPJCCSAKCQNJLEY-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.90
Rot. Bonds5

About 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline

4-(3-bromo-2-phenylpropyl)sulfanylquinazoline (PubChem CID 65015814) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline.

Molecular Properties

Compound Name4-(3-bromo-2-phenylpropyl)sulfanylquinazoline
PubChem CID65015814
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name4-(3-bromo-2-phenylpropyl)sulfanylquinazoline
SMILESBrCC(CSc1ncnc2ccccc12)c1ccccc1
InChIInChI=1S/C17H15BrN2S/c18-10-14(13-6-2-1-3-7-13)11-21-17-15-8-4-5-9-16(15)19-12-20-17/h1-9,12,14H,10-11H2
InChIKeyPJCCSAKCQNJLEY-UHFFFAOYSA-N
XLogP4.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline?
The IUPAC name of 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline (CID 65015814) is 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline.
What is the SMILES notation for 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline?
The canonical SMILES for 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline is BrCC(CSc1ncnc2ccccc12)c1ccccc1.
What is the InChIKey of 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline?
The InChIKey is PJCCSAKCQNJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c18-10-14(13-6-2-1-3-7-13)11-21-17-15-8-4-5-9-16(15)19-12-20-17/h1-9,12,14H,10-11H2.
What are the key properties of 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline?
4-(3-bromo-2-phenylpropyl)sulfanylquinazoline has a molecular weight of 359.29 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-phenylpropyl)sulfanylquinazoline is sourced from PubChem (CID 65015814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).