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

C15H12ClN3S — CID 46934387

IUPAC3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione
SMILESCc1ccc(-c2nc3ccc(Cl)cc3c(=S)n2N)cc1
InChIInChI=1S/C15H12ClN3S/c1-9-2-4-10(5-3-9)14-18-13-7-6-11(16)8-12(13)15(20)19(14)17/h2-8H,17H2,1H3
InChIKeyLVCDKUVZSLPTJF-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.11
Rot. Bonds1

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

3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione (PubChem CID 46934387) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione.

Molecular Properties

Compound Name3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione
PubChem CID46934387
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione
SMILESCc1ccc(-c2nc3ccc(Cl)cc3c(=S)n2N)cc1
InChIInChI=1S/C15H12ClN3S/c1-9-2-4-10(5-3-9)14-18-13-7-6-11(16)8-12(13)15(20)19(14)17/h2-8H,17H2,1H3
InChIKeyLVCDKUVZSLPTJF-UHFFFAOYSA-N
XLogP4.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.11
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 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione?
The IUPAC name of 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione (CID 46934387) is 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione.
What is the SMILES notation for 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione?
The canonical SMILES for 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione is Cc1ccc(-c2nc3ccc(Cl)cc3c(=S)n2N)cc1.
What is the InChIKey of 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione?
The InChIKey is LVCDKUVZSLPTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-9-2-4-10(5-3-9)14-18-13-7-6-11(16)8-12(13)15(20)19(14)17/h2-8H,17H2,1H3.
What are the key properties of 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione?
3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione has a molecular weight of 301.80 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-2-(4-methylphenyl)quinazoline-4-thione is sourced from PubChem (CID 46934387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).