4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione

C17H24N4S — CID 156591266

IUPAC4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione
SMILESCC1CCN(CCC/N=C2\NC(=S)N=C3C=CC=CC32)CC1
InChIInChI=1S/C17H24N4S/c1-13-7-11-21(12-8-13)10-4-9-18-16-14-5-2-3-6-15(14)19-17(22)20-16/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,18,20,22)
InChIKeyGMXWZEZJJZIDJC-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.58
Rot. Bonds4

About 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione

4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione (PubChem CID 156591266) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione
PubChem CID156591266
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione
SMILESCC1CCN(CCC/N=C2\NC(=S)N=C3C=CC=CC32)CC1
InChIInChI=1S/C17H24N4S/c1-13-7-11-21(12-8-13)10-4-9-18-16-14-5-2-3-6-15(14)19-17(22)20-16/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,18,20,22)
InChIKeyGMXWZEZJJZIDJC-UHFFFAOYSA-N
XLogP2.58
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione (CID 156591266) is 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione is CC1CCN(CCC/N=C2\NC(=S)N=C3C=CC=CC32)CC1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione?
The InChIKey is GMXWZEZJJZIDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-13-7-11-21(12-8-13)10-4-9-18-16-14-5-2-3-6-15(14)19-17(22)20-16/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,18,20,22).
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione?
4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione has a molecular weight of 316.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)propylimino]-4aH-quinazoline-2-thione is sourced from PubChem (CID 156591266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).