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  • 3-methylquinazoline-4(3H)-thione
Name:3-methylquinazoline-4(3H)-thione
CAS No:90418-01-2

PRODUCT DESCRIPTION

【Name】
3-methylquinazoline-4(3H)-thione
【Iupac name】
3-methylquinazoline-4-thione
【CAS Registry number】
90418-01-2
【Synonyms】
3-Methyl-4(3H)-quinazolinethione
4(3H)-quinazolinethione, 3-methyl-
【Molecular Formula】
C9H8N2S (Products with the same molecular formula)
【Molecular Weight】
176.2382
【Inchi】
InChI=1/C9H8N2S/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3
【Canonical SMILES】
CN1C=NC2=CC=CC=C2C1=S
【MOL File】
90418-01-2.mol

Chemical and Physical Properties

【Density】
1.22g/cm3
【Boiling Point】
303.4°C at 760 mmHg
【Refractive Index】
1.66
【Flash Point】
137.3°C
【Computed Properties】
Molecular Weight:176.23822 [g/mol]
Molecular Formula:C9H8N2S
XLogP3:1.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:176.040819
MonoIsotopic Mass:176.040819
Topological Polar Surface Area:47.7
Heavy Atom Count:12
Formal Charge:0
Complexity:225
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

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