4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione

C12H15N3O2S — CID 167997357

IUPAC4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione
SMILESCOC(C/N=C1\NC(=S)N=C2C=CC=CC21)OC
InChIInChI=1S/C12H15N3O2S/c1-16-10(17-2)7-13-11-8-5-3-4-6-9(8)14-12(18)15-11/h3-6,8,10H,7H2,1-2H3,(H,13,15,18)
InChIKeyVHXGMAWLWZYUGO-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.08
Rot. Bonds4

About 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione

4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione (PubChem CID 167997357) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione
PubChem CID167997357
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione
SMILESCOC(C/N=C1\NC(=S)N=C2C=CC=CC21)OC
InChIInChI=1S/C12H15N3O2S/c1-16-10(17-2)7-13-11-8-5-3-4-6-9(8)14-12(18)15-11/h3-6,8,10H,7H2,1-2H3,(H,13,15,18)
InChIKeyVHXGMAWLWZYUGO-UHFFFAOYSA-N
XLogP1.08
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-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 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione?
The IUPAC name of 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione (CID 167997357) is 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione?
The canonical SMILES for 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione is COC(C/N=C1\NC(=S)N=C2C=CC=CC21)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione?
The InChIKey is VHXGMAWLWZYUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-16-10(17-2)7-13-11-8-5-3-4-6-9(8)14-12(18)15-11/h3-6,8,10H,7H2,1-2H3,(H,13,15,18).
What are the key properties of 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione?
4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione has a molecular weight of 265.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylimino)-4aH-quinazoline-2-thione is sourced from PubChem (CID 167997357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).