3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione

C15H12N2OS2 — CID 3647024

IUPAC3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione
SMILESCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=S)cc1
InChIInChI=1S/C15H12N2OS2/c1-18-11-8-6-10(7-9-11)17-14(19)12-4-2-3-5-13(12)16-15(17)20/h2-9H,1H3,(H,16,20)
InChIKeyGQKGQHJVIGJFAV-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.43
Rot. Bonds2

About 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione

3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione (PubChem CID 3647024) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione
PubChem CID3647024
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione
SMILESCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=S)cc1
InChIInChI=1S/C15H12N2OS2/c1-18-11-8-6-10(7-9-11)17-14(19)12-4-2-3-5-13(12)16-15(17)20/h2-9H,1H3,(H,16,20)
InChIKeyGQKGQHJVIGJFAV-UHFFFAOYSA-N
XLogP4.43
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.43
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-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione?
The IUPAC name of 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione (CID 3647024) is 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione.
What is the SMILES notation for 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione?
The canonical SMILES for 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione is COc1ccc(-n2c(=S)[nH]c3ccccc3c2=S)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione?
The InChIKey is GQKGQHJVIGJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c1-18-11-8-6-10(7-9-11)17-14(19)12-4-2-3-5-13(12)16-15(17)20/h2-9H,1H3,(H,16,20).
What are the key properties of 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione?
3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione has a molecular weight of 300.41 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1H-quinazoline-2,4-dithione is sourced from PubChem (CID 3647024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).