4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione

C21H24FN5S — CID 4215621

IUPAC4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione
SMILESFc1ccccc1N1CCN(CCCNc2nc(=S)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H24FN5S/c22-17-7-2-4-9-19(17)27-14-12-26(13-15-27)11-5-10-23-20-16-6-1-3-8-18(16)24-21(28)25-20/h1-4,6-9H,5,10-15H2,(H2,23,24,25,28)
InChIKeyNQTVGLBISJBZSZ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.06
Rot. Bonds6

About 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione

4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione (PubChem CID 4215621) has the molecular formula C21H24FN5S and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione
PubChem CID4215621
Molecular FormulaC21H24FN5S
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione
SMILESFc1ccccc1N1CCN(CCCNc2nc(=S)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H24FN5S/c22-17-7-2-4-9-19(17)27-14-12-26(13-15-27)11-5-10-23-20-16-6-1-3-8-18(16)24-21(28)25-20/h1-4,6-9H,5,10-15H2,(H2,23,24,25,28)
InChIKeyNQTVGLBISJBZSZ-UHFFFAOYSA-N
XLogP4.06
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione?
The IUPAC name of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione (CID 4215621) is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione.
What is the SMILES notation for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione?
The canonical SMILES for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione is Fc1ccccc1N1CCN(CCCNc2nc(=S)[nH]c3ccccc23)CC1.
What is the InChIKey of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione?
The InChIKey is NQTVGLBISJBZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5S/c22-17-7-2-4-9-19(17)27-14-12-26(13-15-27)11-5-10-23-20-16-6-1-3-8-18(16)24-21(28)25-20/h1-4,6-9H,5,10-15H2,(H2,23,24,25,28).
What are the key properties of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione?
4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione has a molecular weight of 397.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1H-quinazoline-2-thione is sourced from PubChem (CID 4215621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).