4-(2-ethylhexylimino)-4aH-quinazoline-2-thione

C16H23N3S — CID 167998287

IUPAC4-(2-ethylhexylimino)-4aH-quinazoline-2-thione
SMILESCCCCC(CC)C/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C16H23N3S/c1-3-5-8-12(4-2)11-17-15-13-9-6-7-10-14(13)18-16(20)19-15/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,17,19,20)
InChIKeySPFZYEPACZNZCW-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.67
Rot. Bonds6

About 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione

4-(2-ethylhexylimino)-4aH-quinazoline-2-thione (PubChem CID 167998287) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-(2-ethylhexylimino)-4aH-quinazoline-2-thione
PubChem CID167998287
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name4-(2-ethylhexylimino)-4aH-quinazoline-2-thione
SMILESCCCCC(CC)C/N=C1\NC(=S)N=C2C=CC=CC21
InChIInChI=1S/C16H23N3S/c1-3-5-8-12(4-2)11-17-15-13-9-6-7-10-14(13)18-16(20)19-15/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,17,19,20)
InChIKeySPFZYEPACZNZCW-UHFFFAOYSA-N
XLogP3.67
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-ethylhexylimino)-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-ethylhexylimino)-4aH-quinazoline-2-thione?
The IUPAC name of 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione (CID 167998287) is 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione?
The canonical SMILES for 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione is CCCCC(CC)C/N=C1\NC(=S)N=C2C=CC=CC21.
What is the InChIKey of 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione?
The InChIKey is SPFZYEPACZNZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-5-8-12(4-2)11-17-15-13-9-6-7-10-14(13)18-16(20)19-15/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,17,19,20).
What are the key properties of 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione?
4-(2-ethylhexylimino)-4aH-quinazoline-2-thione has a molecular weight of 289.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylimino)-4aH-quinazoline-2-thione is sourced from PubChem (CID 167998287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).