6H-quinazoline-2-thione

C8H6N2S — CID 57141459

IUPAC6H-quinazoline-2-thione
SMILESS=C1N=CC2=CCC=CC2=N1
InChIInChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h2-5H,1H2
InChIKeyBZWORSJEOYEYTE-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.68
Rot. Bonds

About 6H-quinazoline-2-thione

6H-quinazoline-2-thione (PubChem CID 57141459) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 6H-quinazoline-2-thione.

Molecular Properties

Compound Name6H-quinazoline-2-thione
PubChem CID57141459
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name6H-quinazoline-2-thione
SMILESS=C1N=CC2=CCC=CC2=N1
InChIInChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h2-5H,1H2
InChIKeyBZWORSJEOYEYTE-UHFFFAOYSA-N
XLogP1.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Quinoline-3-thione
CID 13507522
2-Thionoindenopyrimidine
CID 129790442
6H-quinazolin-2-one
CID 56981577
3H-1,7-naphthyridine-2-thione
CID 57209646
1,3-Benzodiazepine-2-thione
CID 153793826
5H-quinolin-1-ium-5-ide
CID 101214400
hydron;5H-quinolin-1-ium-5-ide
CID 102350621
Quinolin-1-ium-3-ylideneazanide
CID 102425176

Frequently Asked Questions

What is the IUPAC name of 6H-quinazoline-2-thione?
The IUPAC name of 6H-quinazoline-2-thione (CID 57141459) is 6H-quinazoline-2-thione.
What is the SMILES notation for 6H-quinazoline-2-thione?
The canonical SMILES for 6H-quinazoline-2-thione is S=C1N=CC2=CCC=CC2=N1.
What is the InChIKey of 6H-quinazoline-2-thione?
The InChIKey is BZWORSJEOYEYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h2-5H,1H2.
What are the key properties of 6H-quinazoline-2-thione?
6H-quinazoline-2-thione has a molecular weight of 162.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-quinazoline-2-thione is sourced from PubChem (CID 57141459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).