3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione

C13H16N2O3S2 — CID 15115460

IUPAC3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione
SMILESCOc1cc2nc(SC)n(CCO)c(=S)c2cc1OC
InChIInChI=1S/C13H16N2O3S2/c1-17-10-6-8-9(7-11(10)18-2)14-13(20-3)15(4-5-16)12(8)19/h6-7,16H,4-5H2,1-3H3
InChIKeyWDHYMIMERBSNAB-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.50
Rot. Bonds5

About 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione

3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione (PubChem CID 15115460) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione
PubChem CID15115460
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione
SMILESCOc1cc2nc(SC)n(CCO)c(=S)c2cc1OC
InChIInChI=1S/C13H16N2O3S2/c1-17-10-6-8-9(7-11(10)18-2)14-13(20-3)15(4-5-16)12(8)19/h6-7,16H,4-5H2,1-3H3
InChIKeyWDHYMIMERBSNAB-UHFFFAOYSA-N
XLogP2.50
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-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 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione?
The IUPAC name of 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione (CID 15115460) is 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione.
What is the SMILES notation for 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione?
The canonical SMILES for 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione is COc1cc2nc(SC)n(CCO)c(=S)c2cc1OC.
What is the InChIKey of 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione?
The InChIKey is WDHYMIMERBSNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-17-10-6-8-9(7-11(10)18-2)14-13(20-3)15(4-5-16)12(8)19/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione?
3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione has a molecular weight of 312.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione is sourced from PubChem (CID 15115460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).