4-[(3-nitrophenyl)methylsulfanyl]quinazoline

C15H11N3O2S — CID 2412846

IUPAC4-[(3-nitrophenyl)methylsulfanyl]quinazoline
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3ccccc23)c1
InChIInChI=1S/C15H11N3O2S/c19-18(20)12-5-3-4-11(8-12)9-21-15-13-6-1-2-7-14(13)16-10-17-15/h1-8,10H,9H2
InChIKeyGMTQJQWZSDYOLT-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.83
Rot. Bonds4

About 4-[(3-nitrophenyl)methylsulfanyl]quinazoline

4-[(3-nitrophenyl)methylsulfanyl]quinazoline (PubChem CID 2412846) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylsulfanyl]quinazoline
PubChem CID2412846
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name4-[(3-nitrophenyl)methylsulfanyl]quinazoline
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3ccccc23)c1
InChIInChI=1S/C15H11N3O2S/c19-18(20)12-5-3-4-11(8-12)9-21-15-13-6-1-2-7-14(13)16-10-17-15/h1-8,10H,9H2
InChIKeyGMTQJQWZSDYOLT-UHFFFAOYSA-N
XLogP3.83
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]quinazoline (CID 2412846) is 4-[(3-nitrophenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 4-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 4-[(3-nitrophenyl)methylsulfanyl]quinazoline is O=[N+]([O-])c1cccc(CSc2ncnc3ccccc23)c1.
What is the InChIKey of 4-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The InChIKey is GMTQJQWZSDYOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-18(20)12-5-3-4-11(8-12)9-21-15-13-6-1-2-7-14(13)16-10-17-15/h1-8,10H,9H2.
What are the key properties of 4-[(3-nitrophenyl)methylsulfanyl]quinazoline?
4-[(3-nitrophenyl)methylsulfanyl]quinazoline has a molecular weight of 297.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 2412846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).