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

C20H17FN4S — CID 54144130

IUPAC4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
SMILESN#Cc1ccc(C(=S)N2CCC3(CC2)N=Cc2c(F)cccc2N3)cc1
InChIInChI=1S/C20H17FN4S/c21-17-2-1-3-18-16(17)13-23-20(24-18)8-10-25(11-9-20)19(26)15-6-4-14(12-22)5-7-15/h1-7,13,24H,8-11H2
InChIKeyODDWQHRPCAXHJD-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.71
Rot. Bonds1

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

4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile (PubChem CID 54144130) has the molecular formula C20H17FN4S and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile.

Molecular Properties

Compound Name4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
PubChem CID54144130
Molecular FormulaC20H17FN4S
Molecular Weight364.45 g/mol
Exact Mass364.12
IUPAC Name4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile
SMILESN#Cc1ccc(C(=S)N2CCC3(CC2)N=Cc2c(F)cccc2N3)cc1
InChIInChI=1S/C20H17FN4S/c21-17-2-1-3-18-16(17)13-23-20(24-18)8-10-25(11-9-20)19(26)15-6-4-14(12-22)5-7-15/h1-7,13,24H,8-11H2
InChIKeyODDWQHRPCAXHJD-UHFFFAOYSA-N
XLogP3.71
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
The IUPAC name of 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile (CID 54144130) is 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile.
What is the SMILES notation for 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
The canonical SMILES for 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile is N#Cc1ccc(C(=S)N2CCC3(CC2)N=Cc2c(F)cccc2N3)cc1.
What is the InChIKey of 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
The InChIKey is ODDWQHRPCAXHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4S/c21-17-2-1-3-18-16(17)13-23-20(24-18)8-10-25(11-9-20)19(26)15-6-4-14(12-22)5-7-15/h1-7,13,24H,8-11H2.
What are the key properties of 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile?
4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile has a molecular weight of 364.45 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioyl)benzonitrile is sourced from PubChem (CID 54144130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).