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

C21H21N3OS — CID 23917722

IUPAC2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c(n2Cc2ccncc2)CCCC3)cc1
InChIInChI=1S/C21H21N3OS/c1-25-17-8-6-16(7-9-17)20-23-21(26)18-4-2-3-5-19(18)24(20)14-15-10-12-22-13-11-15/h6-13H,2-5,14H2,1H3
InChIKeyCCRGBEAAZQEMHD-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.61
Rot. Bonds4

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

2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 23917722) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID23917722
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c(n2Cc2ccncc2)CCCC3)cc1
InChIInChI=1S/C21H21N3OS/c1-25-17-8-6-16(7-9-17)20-23-21(26)18-4-2-3-5-19(18)24(20)14-15-10-12-22-13-11-15/h6-13H,2-5,14H2,1H3
InChIKeyCCRGBEAAZQEMHD-UHFFFAOYSA-N
XLogP4.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-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 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 23917722) is 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is COc1ccc(-c2nc(=S)c3c(n2Cc2ccncc2)CCCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is CCRGBEAAZQEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-25-17-8-6-16(7-9-17)20-23-21(26)18-4-2-3-5-19(18)24(20)14-15-10-12-22-13-11-15/h6-13H,2-5,14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 363.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 23917722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).