4-(4-phenoxyanilino)-1H-quinazoline-2-thione

C20H15N3OS — CID 15994953

IUPAC4-(4-phenoxyanilino)-1H-quinazoline-2-thione
SMILESS=c1nc(Nc2ccc(Oc3ccccc3)cc2)c2ccccc2[nH]1
InChIInChI=1S/C20H15N3OS/c25-20-22-18-9-5-4-8-17(18)19(23-20)21-14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H,(H2,21,22,23,25)
InChIKeyMIXZSVJGEIFPLG-UHFFFAOYSA-N
MW345.43 g/mol
LogP5.83
Rot. Bonds4

About 4-(4-phenoxyanilino)-1H-quinazoline-2-thione

4-(4-phenoxyanilino)-1H-quinazoline-2-thione (PubChem CID 15994953) has the molecular formula C20H15N3OS and a molecular weight of 345.43 g/mol. Its IUPAC name is 4-(4-phenoxyanilino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(4-phenoxyanilino)-1H-quinazoline-2-thione
PubChem CID15994953
Molecular FormulaC20H15N3OS
Molecular Weight345.43 g/mol
Exact Mass345.09
IUPAC Name4-(4-phenoxyanilino)-1H-quinazoline-2-thione
SMILESS=c1nc(Nc2ccc(Oc3ccccc3)cc2)c2ccccc2[nH]1
InChIInChI=1S/C20H15N3OS/c25-20-22-18-9-5-4-8-17(18)19(23-20)21-14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H,(H2,21,22,23,25)
InChIKeyMIXZSVJGEIFPLG-UHFFFAOYSA-N
XLogP5.83
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.43
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyanilino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(4-phenoxyanilino)-1H-quinazoline-2-thione (CID 15994953) is 4-(4-phenoxyanilino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(4-phenoxyanilino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(4-phenoxyanilino)-1H-quinazoline-2-thione is S=c1nc(Nc2ccc(Oc3ccccc3)cc2)c2ccccc2[nH]1.
What is the InChIKey of 4-(4-phenoxyanilino)-1H-quinazoline-2-thione?
The InChIKey is MIXZSVJGEIFPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS/c25-20-22-18-9-5-4-8-17(18)19(23-20)21-14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H,(H2,21,22,23,25).
What are the key properties of 4-(4-phenoxyanilino)-1H-quinazoline-2-thione?
4-(4-phenoxyanilino)-1H-quinazoline-2-thione has a molecular weight of 345.43 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyanilino)-1H-quinazoline-2-thione is sourced from PubChem (CID 15994953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).