4(1H)-Quinazolinone,3-amino-2,3-dihydro-2-thioxo- supplier

Name
3-AMINO-2-MERCAPTO-3H-QUINAZOLIN-4-ONE
EINECS
CAS No. 16951-33-0
Article Data23
CAS DataBase
Density 1.55 g/cm³
Solubility
Melting Point
Formula C₈H₇N₃OS
Boiling Point 371.6 °C at 760 mmHg
Molecular Weight 193.229
Flash Point 178.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,4(1H,3H)-Quinazolinedione,3-amino-2-thio- (8CI);NSC 699467;
PSA 99.71000
LogP 0.98020

4(1H)-Quinazolinone,3-amino-2,3-dihydro-2-thioxo- Specification

The 4(1H)-Quinazolinone,3-amino-2,3-dihydro-2-thioxo-, with the CAS registry number 16951-33-0, is also known as 2,4(1H,3H)-Quinazolinedione,3-amino-2-thio- (8CI). This chemical's molecular formula is C₈H₇N₃OS and molecular weight is 193.23. What's more, its IUPAC name and systematic name are the same which is called 3-Amino-2-sulfanylidene-1H-quinazolin-4-one.

Physical properties about 4(1H)-Quinazolinone,3-amino-2,3-dihydro-2-thioxo-: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.7; (6)ACD/BCF (pH 7.4): 2.62; (7)ACD/KOC (pH 5.5): 70.82; (8)ACD/KOC (pH 7.4): 68.88; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.88 Å²; (13) Index of Refraction: 1.784; (14)Molar Refractivity: 52.34 cm³; (15) Molar Volume: 124.2 cm³; (16)Surface Tension: 95.5 dyne/cm; (17)Density: 1.55 g/cm³; (18)Flash Point: 178.5 °C; (19)Enthalpy of Vaporization: 61.86 kJ/mol; (20)Boiling Point: 371.6 °C at 760 mmHg; (21)Vapour Pressure: 1.02E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1c(cccc1)NC(=S)N2N
(2) InChI: InChI=1/C8H7N3OS/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
(3) InChIKey: FRPVOZIFQMSLTJ-UHFFFAOYAG

Product Name

3-AMINO-2-MERCAPTO-3H-QUINAZOLIN-4-ONE

4(1H)-Quinazolinone,3-amino-2,3-dihydro-2-thioxo- Specification

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