4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione

C16H22N4S — CID 167999820

IUPAC4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione
SMILESCC1CCCCN1CC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C16H22N4S/c1-12-6-4-5-10-20(12)11-9-17-15-13-7-2-3-8-14(13)18-16(21)19-15/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,17,19,21)
InChIKeyIJJDNHLOPRWQDE-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.33
Rot. Bonds3

About 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione

4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione (PubChem CID 167999820) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione
PubChem CID167999820
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione
SMILESCC1CCCCN1CC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C16H22N4S/c1-12-6-4-5-10-20(12)11-9-17-15-13-7-2-3-8-14(13)18-16(21)19-15/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,17,19,21)
InChIKeyIJJDNHLOPRWQDE-UHFFFAOYSA-N
XLogP2.33
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-(2-methylpiperidin-1-yl)ethylimino]-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-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
The IUPAC name of 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione (CID 167999820) is 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
The canonical SMILES for 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione is CC1CCCCN1CC/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
The InChIKey is IJJDNHLOPRWQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12-6-4-5-10-20(12)11-9-17-15-13-7-2-3-8-14(13)18-16(21)19-15/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,17,19,21).
What are the key properties of 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione has a molecular weight of 302.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione is sourced from PubChem (CID 167999820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).