2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione

C15H9F3N2S2 — CID 25020294

IUPAC2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione
SMILESCSc1nc2ccccc2c(=S)n1-c1ccc(F)c(F)c1F
InChIInChI=1S/C15H9F3N2S2/c1-22-15-19-10-5-3-2-4-8(10)14(21)20(15)11-7-6-9(16)12(17)13(11)18/h2-7H,1H3
InChIKeyYBVCHCRHIWAVTH-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.89
Rot. Bonds2

About 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione

2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione (PubChem CID 25020294) has the molecular formula C15H9F3N2S2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione.

Molecular Properties

Compound Name2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione
PubChem CID25020294
Molecular FormulaC15H9F3N2S2
Molecular Weight338.38 g/mol
Exact Mass338.02
IUPAC Name2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione
SMILESCSc1nc2ccccc2c(=S)n1-c1ccc(F)c(F)c1F
InChIInChI=1S/C15H9F3N2S2/c1-22-15-19-10-5-3-2-4-8(10)14(21)20(15)11-7-6-9(16)12(17)13(11)18/h2-7H,1H3
InChIKeyYBVCHCRHIWAVTH-UHFFFAOYSA-N
XLogP4.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione?
The IUPAC name of 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione (CID 25020294) is 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione.
What is the SMILES notation for 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione?
The canonical SMILES for 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione is CSc1nc2ccccc2c(=S)n1-c1ccc(F)c(F)c1F.
What is the InChIKey of 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione?
The InChIKey is YBVCHCRHIWAVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2S2/c1-22-15-19-10-5-3-2-4-8(10)14(21)20(15)11-7-6-9(16)12(17)13(11)18/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione?
2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione has a molecular weight of 338.38 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione is sourced from PubChem (CID 25020294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).