2-(3-methylphenyl)-1H-quinazoline-4-thione

C15H12N2S — CID 177371471

IUPAC2-(3-methylphenyl)-1H-quinazoline-4-thione
SMILESCc1cccc(-c2nc(=S)c3ccccc3[nH]2)c1
InChIInChI=1S/C15H12N2S/c1-10-5-4-6-11(9-10)14-16-13-8-3-2-7-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
InChIKeyLGYAVGGFXVBCHT-UHFFFAOYSA-N
MW252.34 g/mol
LogP4.27
Rot. Bonds1

About 2-(3-methylphenyl)-1H-quinazoline-4-thione

2-(3-methylphenyl)-1H-quinazoline-4-thione (PubChem CID 177371471) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methylphenyl)-1H-quinazoline-4-thione
PubChem CID177371471
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name2-(3-methylphenyl)-1H-quinazoline-4-thione
SMILESCc1cccc(-c2nc(=S)c3ccccc3[nH]2)c1
InChIInChI=1S/C15H12N2S/c1-10-5-4-6-11(9-10)14-16-13-8-3-2-7-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
InChIKeyLGYAVGGFXVBCHT-UHFFFAOYSA-N
XLogP4.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)quinazoline-4-thiol
CID 2560383
2-Methylquinazoline-4-thiol
CID 727351
2-Phenylquinazoline-4(1H)-thione
CID 838258
2-(Propan-2-yl)-3,4-dihydroquinazoline-4-thione
CID 1085715
2-Benzyl-4-quinazolinethiol
CID 806173
2-Cyclopropylquinazoline-4-thiol
CID 977351
N,N'-Diphenylbenzamidine
CID 75709
2-Ethyl-3,4-dihydroquinazoline-4-thione
CID 1445344
6-Bromo-2-phenylquinazoline-4(3H)-thione
CID 921583
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869
2-(4-bromophenyl)quinazoline-4(3H)-thione
CID 2118160
3,4-dihydro-2(1H)-quinolinylidene(phenyl)amine
CID 780385

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1H-quinazoline-4-thione?
The IUPAC name of 2-(3-methylphenyl)-1H-quinazoline-4-thione (CID 177371471) is 2-(3-methylphenyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3-methylphenyl)-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3-methylphenyl)-1H-quinazoline-4-thione is Cc1cccc(-c2nc(=S)c3ccccc3[nH]2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1H-quinazoline-4-thione?
The InChIKey is LGYAVGGFXVBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c1-10-5-4-6-11(9-10)14-16-13-8-3-2-7-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18).
What are the key properties of 2-(3-methylphenyl)-1H-quinazoline-4-thione?
2-(3-methylphenyl)-1H-quinazoline-4-thione has a molecular weight of 252.34 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 177371471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).