1H-quinazoline-4-thione

C8H6N2S — CID 736090

IUPAC1H-quinazoline-4-thione
SMILESS=c1nc[nH]c2ccccc12
InChIInChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKeyTWWNPUZQYVWXJY-UHFFFAOYSA-N
MW162.22 g/mol
LogP2.29
Rot. Bonds

About 1H-quinazoline-4-thione

1H-quinazoline-4-thione (PubChem CID 736090) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 1H-quinazoline-4-thione.

Molecular Properties

Compound Name1H-quinazoline-4-thione
PubChem CID736090
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name1H-quinazoline-4-thione
SMILESS=c1nc[nH]c2ccccc12
InChIInChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKeyTWWNPUZQYVWXJY-UHFFFAOYSA-N
XLogP2.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 1H-quinazoline-4-thione?
The IUPAC name of 1H-quinazoline-4-thione (CID 736090) is 1H-quinazoline-4-thione.
What is the SMILES notation for 1H-quinazoline-4-thione?
The canonical SMILES for 1H-quinazoline-4-thione is S=c1nc[nH]c2ccccc12.
What is the InChIKey of 1H-quinazoline-4-thione?
The InChIKey is TWWNPUZQYVWXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11).
What are the key properties of 1H-quinazoline-4-thione?
1H-quinazoline-4-thione has a molecular weight of 162.22 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-quinazoline-4-thione is sourced from PubChem (CID 736090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).