2-(3-methoxyphenyl)-1H-quinazoline-4-thione

C15H12N2OS — CID 127049803

IUPAC2-(3-methoxyphenyl)-1H-quinazoline-4-thione
SMILESCOc1cccc(-c2nc(=S)c3ccccc3[nH]2)c1
InChIInChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19)
InChIKeySGSOUQOVKICATR-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.97
Rot. Bonds2

About 2-(3-methoxyphenyl)-1H-quinazoline-4-thione

2-(3-methoxyphenyl)-1H-quinazoline-4-thione (PubChem CID 127049803) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1H-quinazoline-4-thione
PubChem CID127049803
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-(3-methoxyphenyl)-1H-quinazoline-4-thione
SMILESCOc1cccc(-c2nc(=S)c3ccccc3[nH]2)c1
InChIInChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19)
InChIKeySGSOUQOVKICATR-UHFFFAOYSA-N
XLogP3.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(3-methoxyphenyl)-1H-quinazoline-4-thione?
The IUPAC name of 2-(3-methoxyphenyl)-1H-quinazoline-4-thione (CID 127049803) is 2-(3-methoxyphenyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3-methoxyphenyl)-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3-methoxyphenyl)-1H-quinazoline-4-thione is COc1cccc(-c2nc(=S)c3ccccc3[nH]2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1H-quinazoline-4-thione?
The InChIKey is SGSOUQOVKICATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19).
What are the key properties of 2-(3-methoxyphenyl)-1H-quinazoline-4-thione?
2-(3-methoxyphenyl)-1H-quinazoline-4-thione has a molecular weight of 268.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 127049803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).