4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione

C15H22N4S — CID 167999899

IUPAC4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione
SMILESCCCCN(C)CC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C15H22N4S/c1-3-4-10-19(2)11-9-16-14-12-7-5-6-8-13(12)17-15(20)18-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18,20)
InChIKeyDFKUVDWHHGIQII-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.19
Rot. Bonds6

About 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione

4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione (PubChem CID 167999899) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione
PubChem CID167999899
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione
SMILESCCCCN(C)CC/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C15H22N4S/c1-3-4-10-19(2)11-9-16-14-12-7-5-6-8-13(12)17-15(20)18-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18,20)
InChIKeyDFKUVDWHHGIQII-UHFFFAOYSA-N
XLogP2.19
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
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-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione?
The IUPAC name of 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione (CID 167999899) is 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione?
The canonical SMILES for 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione is CCCCN(C)CC/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione?
The InChIKey is DFKUVDWHHGIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-4-10-19(2)11-9-16-14-12-7-5-6-8-13(12)17-15(20)18-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18,20).
What are the key properties of 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione?
4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione has a molecular weight of 290.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(methyl)amino]ethylimino]-4aH-quinazoline-2-thione is sourced from PubChem (CID 167999899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).