3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione

C15H10F2N2S2 — CID 24905352

IUPAC3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione
SMILESCSc1nc2ccccc2c(=S)n1-c1c(F)cccc1F
InChIInChI=1S/C15H10F2N2S2/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
InChIKeyJIBOZLSOYXDOFG-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.76
Rot. Bonds2

About 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione

3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione (PubChem CID 24905352) has the molecular formula C15H10F2N2S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione
PubChem CID24905352
Molecular FormulaC15H10F2N2S2
Molecular Weight320.39 g/mol
Exact Mass320.03
IUPAC Name3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione
SMILESCSc1nc2ccccc2c(=S)n1-c1c(F)cccc1F
InChIInChI=1S/C15H10F2N2S2/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
InChIKeyJIBOZLSOYXDOFG-UHFFFAOYSA-N
XLogP4.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-1H-quinazoline-4-thione
CID 833786
3-(2-Bromophenyl)-2-methylsulfanylquinazoline-4-thione
CID 25020295
2-{[2-(diethylamino)ethyl]thio}-3-phenylquinazoline-4(3H)-thione
CID 16188407
4(3H)-Quinazolinethione, 6-fluoro-2-methyl-3-phenyl-
CID 206315
4(3H)-Quinazolinethione, 6-fluoro-2-methyl-3-(2-methylphenyl)-
CID 206316
4(3H)-Quinazolinethione, 6-fluoro-2-methyl-3-(4-methylphenyl)-
CID 206317
4(3H)-Quinazolinethione, 6-fluoro-3-(4-fluorophenyl)-2-methyl-
CID 206320
4(3H)-Quinazolinethione, 6-fluoro-2-methyl-3-(3-(trifluoromethyl)phenyl)-
CID 206321
4(3H)-Quinazolinethione, 2-ethyl-6-fluoro-3-(3-methylphenyl)-
CID 206324
4(3H)-Quinazolinethione, 2-ethyl-6-fluoro-3-(3-(trifluoromethyl)phenyl)-
CID 206326
4(3H)-Quinazolinethione, 7-fluoro-2-methyl-3-phenyl-
CID 206327
4(3H)-Quinazolinethione, 7-fluoro-2-methyl-3-(3-(trifluoromethyl)phenyl)-
CID 206328

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione?
The IUPAC name of 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione (CID 24905352) is 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione?
The canonical SMILES for 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione is CSc1nc2ccccc2c(=S)n1-c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione?
The InChIKey is JIBOZLSOYXDOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2S2/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione?
3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione has a molecular weight of 320.39 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-2-methylsulfanylquinazoline-4-thione is sourced from PubChem (CID 24905352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).