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

C17H25N5S — CID 167997864

IUPAC4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione
SMILESCCN1CCN(CCC/N=C2\NC(=S)N=C3C=CC=CC32)CC1
InChIInChI=1S/C17H25N5S/c1-2-21-10-12-22(13-11-21)9-5-8-18-16-14-6-3-4-7-15(14)19-17(23)20-16/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,18,20,23)
InChIKeyKTKKLUZFYIEVIS-UHFFFAOYSA-N
MW331.49 g/mol
LogP1.48
Rot. Bonds5

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

4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione (PubChem CID 167997864) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione.

Molecular Properties

Compound Name4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione
PubChem CID167997864
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione
SMILESCCN1CCN(CCC/N=C2\NC(=S)N=C3C=CC=CC32)CC1
InChIInChI=1S/C17H25N5S/c1-2-21-10-12-22(13-11-21)9-5-8-18-16-14-6-3-4-7-15(14)19-17(23)20-16/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,18,20,23)
InChIKeyKTKKLUZFYIEVIS-UHFFFAOYSA-N
XLogP1.48
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione?
The IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione (CID 167997864) is 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione.
What is the SMILES notation for 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione?
The canonical SMILES for 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione is CCN1CCN(CCC/N=C2\NC(=S)N=C3C=CC=CC32)CC1.
What is the InChIKey of 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione?
The InChIKey is KTKKLUZFYIEVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-2-21-10-12-22(13-11-21)9-5-8-18-16-14-6-3-4-7-15(14)19-17(23)20-16/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,18,20,23).
What are the key properties of 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione?
4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione has a molecular weight of 331.49 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylpiperazin-1-yl)propylimino]-4aH-quinazoline-2-thione is sourced from PubChem (CID 167997864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).