Cas no 90418-01-2 (3-methylquinazoline-4(3H)-thione)
90418-01-2 structure
Product Name:3-methylquinazoline-4(3H)-thione
CAS No:90418-01-2
MF:C9H8N2S
MW:176.238220214844
CID:994790
PubChem ID:261671
Update Time:2025-04-20
3-methylquinazoline-4(3H)-thione Chemical and Physical Properties
Names and Identifiers
-
- 3-methylquinazoline-4(3H)-thione
- 3-methylquinazoline-4-thione
- NSC 94559
- CHEMBL100557
- NSC-94559
- NSC94559
- NCIOpen2_001590
- Z94Y3N8QXV
- UNII-Z94Y3N8QXV
- 90418-01-2
- DTXSID40238168
- 3-Methyl-4(3H)-quinazolinethione
- 4(3H)-QUINAZOLINETHIONE, 3-METHYL-
- DS-014282
-
- Inchi： 1S/C9H8N2S/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3
- InChI Key： UTEALFWWKJWPMW-UHFFFAOYSA-N
- SMILES： S=C1C2C=CC=CC=2N=CN1C
Computed Properties
- Exact Mass: 176.041
- Monoisotopic Mass: 176.041
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 225
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.3
- Topological Polar Surface Area: 47.7?2
Experimental Properties
- Density: 1.22±0.1 g/cm3 (20 oC 760 Torr),
- Melting Point: 144-147 oC
- Boiling Point: 303.4°C at 760 mmHg
- Flash Point: 137.3°C
- Refractive Index: 1.66
- Solubility: Very slightly soluble (0.62 g/l) (25 o C),
- PSA: 49.91000
- LogP: 2.30280
3-methylquinazoline-4(3H)-thione Related Literature
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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