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

C16H22N4S — CID 167999934

IUPAC4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione
SMILESCC1CCN(CC/N=C2\NC(=S)N=C3C=CC=CC32)CC1
InChIInChI=1S/C16H22N4S/c1-12-6-9-20(10-7-12)11-8-17-15-13-4-2-3-5-14(13)18-16(21)19-15/h2-5,12-13H,6-11H2,1H3,(H,17,19,21)
InChIKeyGJQULDASYQQADD-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.19
Rot. Bonds3

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

4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione (PubChem CID 167999934) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione
PubChem CID167999934
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione
SMILESCC1CCN(CC/N=C2\NC(=S)N=C3C=CC=CC32)CC1
InChIInChI=1S/C16H22N4S/c1-12-6-9-20(10-7-12)11-8-17-15-13-4-2-3-5-14(13)18-16(21)19-15/h2-5,12-13H,6-11H2,1H3,(H,17,19,21)
InChIKeyGJQULDASYQQADD-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
The IUPAC name of 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione (CID 167999934) is 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
The canonical SMILES for 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione is CC1CCN(CC/N=C2\NC(=S)N=C3C=CC=CC32)CC1.
What is the InChIKey of 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
The InChIKey is GJQULDASYQQADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12-6-9-20(10-7-12)11-8-17-15-13-4-2-3-5-14(13)18-16(21)19-15/h2-5,12-13H,6-11H2,1H3,(H,17,19,21).
What are the key properties of 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione?
4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione has a molecular weight of 302.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperidin-1-yl)ethylimino]-4aH-quinazoline-2-thione is sourced from PubChem (CID 167999934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).