4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione

C15H9ClF3N3S — CID 5379379

IUPAC4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione
SMILESNc1c2cc(Cl)ccc2nc(=S)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3N3S/c16-9-3-6-12-11(7-9)13(20)22(14(23)21-12)10-4-1-8(2-5-10)15(17,18)19/h1-7H,20H2
InChIKeyUJWFFWGESRJORX-UHFFFAOYSA-N
MW355.77 g/mol
LogP5.01
Rot. Bonds1

About 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione

4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione (PubChem CID 5379379) has the molecular formula C15H9ClF3N3S and a molecular weight of 355.77 g/mol. Its IUPAC name is 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione.

Molecular Properties

Compound Name4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione
PubChem CID5379379
Molecular FormulaC15H9ClF3N3S
Molecular Weight355.77 g/mol
Exact Mass355.02
IUPAC Name4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione
SMILESNc1c2cc(Cl)ccc2nc(=S)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF3N3S/c16-9-3-6-12-11(7-9)13(20)22(14(23)21-12)10-4-1-8(2-5-10)15(17,18)19/h1-7H,20H2
InChIKeyUJWFFWGESRJORX-UHFFFAOYSA-N
XLogP5.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.77
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione?
The IUPAC name of 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione (CID 5379379) is 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione.
What is the SMILES notation for 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione?
The canonical SMILES for 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione is Nc1c2cc(Cl)ccc2nc(=S)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione?
The InChIKey is UJWFFWGESRJORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3S/c16-9-3-6-12-11(7-9)13(20)22(14(23)21-12)10-4-1-8(2-5-10)15(17,18)19/h1-7H,20H2.
What are the key properties of 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione?
4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione has a molecular weight of 355.77 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-chloro-3-[4-(trifluoromethyl)phenyl]quinazoline-2-thione is sourced from PubChem (CID 5379379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).