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

Name: 3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₆N₂O₃S₂ — CID 15115460

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione
PubChem CID	15115460
Molecular Formula	C₁₃H₁₆N₂O₃S₂
Molecular Weight	312.42 g/mol
Exact Mass	312.06
IUPAC Name	3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione
SMILES	COc1cc2nc(SC)n(CCO)c(=S)c2cc1OC
InChI	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
InChIKey	WDHYMIMERBSNAB-UHFFFAOYSA-N
XLogP	2.50
TPSA	56.51 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.42
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 15115460 — identifiers, structure, computed properties (public domain)

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