4-anilino-1H-quinazoline-2-thione

C14H11N3S — CID 866371

IUPAC4-anilino-1H-quinazoline-2-thione
SMILESS=c1nc(Nc2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C14H11N3S/c18-14-16-12-9-5-4-8-11(12)13(17-14)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18)
InChIKeyADLSBRLSQMUINQ-UHFFFAOYSA-N
MW253.33 g/mol
LogP4.04
Rot. Bonds2

About 4-anilino-1H-quinazoline-2-thione

4-anilino-1H-quinazoline-2-thione (PubChem CID 866371) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-anilino-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-anilino-1H-quinazoline-2-thione
PubChem CID866371
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name4-anilino-1H-quinazoline-2-thione
SMILESS=c1nc(Nc2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C14H11N3S/c18-14-16-12-9-5-4-8-11(12)13(17-14)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18)
InChIKeyADLSBRLSQMUINQ-UHFFFAOYSA-N
XLogP4.04
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-anilino-1H-quinazoline-2-thione?
The IUPAC name of 4-anilino-1H-quinazoline-2-thione (CID 866371) is 4-anilino-1H-quinazoline-2-thione.
What is the SMILES notation for 4-anilino-1H-quinazoline-2-thione?
The canonical SMILES for 4-anilino-1H-quinazoline-2-thione is S=c1nc(Nc2ccccc2)c2ccccc2[nH]1.
What is the InChIKey of 4-anilino-1H-quinazoline-2-thione?
The InChIKey is ADLSBRLSQMUINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c18-14-16-12-9-5-4-8-11(12)13(17-14)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18).
What are the key properties of 4-anilino-1H-quinazoline-2-thione?
4-anilino-1H-quinazoline-2-thione has a molecular weight of 253.33 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1H-quinazoline-2-thione is sourced from PubChem (CID 866371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).