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2-Mercapto-4(3H)-Quinazolinone
CAS: 13906-09-7 | C8H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13906-09-7
Molecular Formula:
C8H6N2OS
Molecular Mass:
178.22 g/mol
Names and Synonyms:
2-Mercapto-4(3H)-Quinazolinone
4(1H)-Quinazolinone, 2,3-dihydro-2-thioxo-
2,4(1H,3H)-Quinazolinedione, 2-thio-
2,3-Dihydro-2-thioxo-4(1H)-quinazolinone
2-Thio-4-oxo-1,2,3,4-tetrahydroquinazoline
2-Thio-2,4(1H,3H)-quinazolinedione
2-Mercapto-4-quinazolinol
2-Mercaptoquinazolin-4-one
2,3-Dihydro-2-thioxoquinazolin-4(1H)-one
2-Thioxo-4-quinazolinone
2-Mercapto-4(3H)-quinazolinone
2-Mercapto-3H-quinazolin-4-one
2-Thioxo-2,3-dihydroquinazolin-4(1H)-one
2-Mercapto-3,4-dihydro-4-quinazolone
2-Mercaptoquinazolin-4(1H)-one
2-Sulfanylquinazolin-4-ol
2-Sulfanyl-1,4-dihydroquinazolin-4-one
2-Sulfanylidene-1H-quinazolin-4-one
2-Thioxo-2,3-dihydro-1H-quinazolin-4-one
2-Sulfanyl-3,4-dihydroquinazolin-4-one
2-Sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
Identifiers:
SMILES:
Oc1nc(S)nc2ccccc12
InChI:
InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
Key Properties
Melting Point
315-316 °C @ Solvent: Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.22 g/mol | CAS Common Chemistry |
| 178.216 g/mol | RDKit | |
| 178.020083812 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=S)NC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PUPFOFVEHDNUJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 315-316 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-Mercapto-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 1.6240999999999994 | RDKit |
| Molar Refractivity | 48.45480000000002 | RDKit |
