2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C15H16N2OS — CID 3321050

IUPAC2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1
InChIInChI=1S/C15H16N2OS/c1-18-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(19)17-14/h6-9H,2-5H2,1H3,(H,16,17,19)
InChIKeyRDWDPRMEXPJHCK-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.69
Rot. Bonds2

About 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 3321050) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID3321050
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1
InChIInChI=1S/C15H16N2OS/c1-18-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(19)17-14/h6-9H,2-5H2,1H3,(H,16,17,19)
InChIKeyRDWDPRMEXPJHCK-UHFFFAOYSA-N
XLogP3.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 3321050) is 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is COc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is RDWDPRMEXPJHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-18-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(19)17-14/h6-9H,2-5H2,1H3,(H,16,17,19).
What are the key properties of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 272.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 3321050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).