4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile

C20H18FN5S — CID 21192846

IUPAC4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
SMILESN#Cc1ccc(C(=S)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIInChI=1S/C20H18FN5S/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-11H2,(H2,23,25)
InChIKeyRYUPRRZQWHRNKD-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.00
Rot. Bonds1

About 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile

4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile (PubChem CID 21192846) has the molecular formula C20H18FN5S and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile.

Molecular Properties

Compound Name4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
PubChem CID21192846
Molecular FormulaC20H18FN5S
Molecular Weight379.46 g/mol
Exact Mass379.13
IUPAC Name4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
SMILESN#Cc1ccc(C(=S)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIInChI=1S/C20H18FN5S/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-11H2,(H2,23,25)
InChIKeyRYUPRRZQWHRNKD-UHFFFAOYSA-N
XLogP3.00
TPSA77.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8-Diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile
CID 2104057
4-((3-(4-(2-fluorophenyl)piperazin-1-yl)propyl)amino)quinazoline-2(1H)-thione
CID 4215621
4-[3-(N-ethylanilino)propylamino]-1H-quinazoline-2-thione
CID 4215619
5-fluorospiro[1H-quinazoline-2,4'-piperidine]-4-amine
CID 21192770
O-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate
CID 53892387
4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
CID 54144130
1'-benzyl-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-4-amine
CID 54199750
5-fluoro-1'-methylspiro[1H-quinazoline-2,4'-piperidine]-4-amine
CID 67656665
1'-(2-Anilinoethyl)-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine
CID 157717486
5'-Fluoro-1'-(3-methylsulfanylpropyl)spiro[piperidine-4,2'-quinazoline]-4'-amine
CID 157923932
1'-[2-(N-ethylanilino)ethyl]-5'-fluorospiro[piperidine-4,2'-quinazoline]-4'-amine
CID 158992791
5'-Fluoro-1'-(2-methylsulfanylethyl)spiro[piperidine-4,2'-quinazoline]-4'-amine
CID 161200366

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
The IUPAC name of 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile (CID 21192846) is 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile.
What is the SMILES notation for 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
The canonical SMILES for 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile is N#Cc1ccc(C(=S)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1.
What is the InChIKey of 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
The InChIKey is RYUPRRZQWHRNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-11H2,(H2,23,25).
What are the key properties of 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile is sourced from PubChem (CID 21192846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).