1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

C21H20N2OS — CID 681439

IUPAC1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1ccc(-n2c(-c3ccccc3)nc(=S)c3c2CCCC3)cc1
InChIInChI=1S/C21H20N2OS/c1-24-17-13-11-16(12-14-17)23-19-10-6-5-9-18(19)21(25)22-20(23)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3
InChIKeyMYSZXLKPBZANPW-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.16
Rot. Bonds3

About 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 681439) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID681439
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1ccc(-n2c(-c3ccccc3)nc(=S)c3c2CCCC3)cc1
InChIInChI=1S/C21H20N2OS/c1-24-17-13-11-16(12-14-17)23-19-10-6-5-9-18(19)21(25)22-20(23)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3
InChIKeyMYSZXLKPBZANPW-UHFFFAOYSA-N
XLogP5.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-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 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (CID 681439) is 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is COc1ccc(-n2c(-c3ccccc3)nc(=S)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is MYSZXLKPBZANPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-24-17-13-11-16(12-14-17)23-19-10-6-5-9-18(19)21(25)22-20(23)15-7-3-2-4-8-15/h2-4,7-8,11-14H,5-6,9-10H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 348.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 681439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).