4-amino-4a,8a-dihydro-1H-quinazoline-2-thione

C8H9N3S — CID 89468491

IUPAC4-amino-4a,8a-dihydro-1H-quinazoline-2-thione
SMILESNC1=NC(=S)NC2C=CC=CC12
InChIInChI=1S/C8H9N3S/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-6H,(H3,9,10,11,12)
InChIKeyCDNWQBLQLVTHOQ-UHFFFAOYSA-N
MW179.25 g/mol
LogP0.34
Rot. Bonds

About 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione

4-amino-4a,8a-dihydro-1H-quinazoline-2-thione (PubChem CID 89468491) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-amino-4a,8a-dihydro-1H-quinazoline-2-thione
PubChem CID89468491
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name4-amino-4a,8a-dihydro-1H-quinazoline-2-thione
SMILESNC1=NC(=S)NC2C=CC=CC12
InChIInChI=1S/C8H9N3S/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-6H,(H3,9,10,11,12)
InChIKeyCDNWQBLQLVTHOQ-UHFFFAOYSA-N
XLogP0.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-4a,8a-dihydro-1H-quinazoline-2-thione?
The IUPAC name of 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione (CID 89468491) is 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione.
What is the SMILES notation for 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione?
The canonical SMILES for 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione is NC1=NC(=S)NC2C=CC=CC12.
What is the InChIKey of 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione?
The InChIKey is CDNWQBLQLVTHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-6H,(H3,9,10,11,12).
What are the key properties of 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione?
4-amino-4a,8a-dihydro-1H-quinazoline-2-thione has a molecular weight of 179.25 g/mol, XLogP of 0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4a,8a-dihydro-1H-quinazoline-2-thione is sourced from PubChem (CID 89468491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).