6,8-dichloro-3-(4-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 43673
• Molecular Formular: C14H7Cl2N3O3S
• Molecular Mass: 368.19468
• Monoisotopic Mass: 366.95851746
• SMILES: c1(cc(c2c(c1)c(=O)n(c(=S)[nH]2)c1ccc(cc1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(=O)n(c(=S)[nH]2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H7Cl2N3O3S/c15-7-5-10-12(11(16)6-7)17-14(23)18(13(10)20)8-1-3-9(4-2-8)19(21)22/h1-6H,(H,17,23)
• InChIKey: NZRHLWDIMGBJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-3-(4-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 6,8-dichloro-3-(4-nitrophenyl)-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 6,8-Dichloro-3-(4-nitrophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 6,8-Dichloro-3-(4-nitrophenyl)-2-thioxo-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• MDL Number: MFCD08689701
• PubChem SID: 162048436
• PubChem CID: 18526136

CALCULATED PROPERTIES

• Acid pKa: 7.938362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6650243
• LogD (pH = 7.4): 4.5623255
• Log P: 4.6665254
• Molar Refractivity: 93.3756 cm^3
• Polarizability: 34.335587 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284 °C; 282-284°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%