4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione

C14H9ClFN3S — CID 23991184

IUPAC4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione
SMILESNc1c2cc(Cl)ccc2nc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H9ClFN3S/c15-8-1-6-12-11(7-8)13(17)19(14(20)18-12)10-4-2-9(16)3-5-10/h1-7H,17H2
InChIKeyIEKXBUGCFVMVRU-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.13
Rot. Bonds1

About 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione

4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione (PubChem CID 23991184) has the molecular formula C14H9ClFN3S and a molecular weight of 305.77 g/mol. Its IUPAC name is 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione.

Molecular Properties

Compound Name4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione
PubChem CID23991184
Molecular FormulaC14H9ClFN3S
Molecular Weight305.77 g/mol
Exact Mass305.02
IUPAC Name4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione
SMILESNc1c2cc(Cl)ccc2nc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C14H9ClFN3S/c15-8-1-6-12-11(7-8)13(17)19(14(20)18-12)10-4-2-9(16)3-5-10/h1-7H,17H2
InChIKeyIEKXBUGCFVMVRU-UHFFFAOYSA-N
XLogP4.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.13
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-fluorophenyl)quinazoline-2-thione?
The IUPAC name of 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione (CID 23991184) is 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione.
What is the SMILES notation for 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione?
The canonical SMILES for 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione is Nc1c2cc(Cl)ccc2nc(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione?
The InChIKey is IEKXBUGCFVMVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3S/c15-8-1-6-12-11(7-8)13(17)19(14(20)18-12)10-4-2-9(16)3-5-10/h1-7H,17H2.
What are the key properties of 4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione?
4-amino-6-chloro-3-(4-fluorophenyl)quinazoline-2-thione has a molecular weight of 305.77 g/mol, XLogP of 4.13, 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-fluorophenyl)quinazoline-2-thione is sourced from PubChem (CID 23991184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).