S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride

C15H20ClFN4OS — CID 142634783

IUPACS-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride
SMILESCCSC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl
InChIInChI=1S/C15H19FN4OS.ClH/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15;/h3-5,18H,2,6-9H2,1H3,(H2,17,19);1H
InChIKeyNWRUPSNGPWZMRW-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.04
Rot. Bonds1

About S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride

S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride (PubChem CID 142634783) has the molecular formula C15H20ClFN4OS and a molecular weight of 358.87 g/mol. Its IUPAC name is S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride.

Molecular Properties

Compound NameS-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride
PubChem CID142634783
Molecular FormulaC15H20ClFN4OS
Molecular Weight358.87 g/mol
Exact Mass358.10
IUPAC NameS-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride
SMILESCCSC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl
InChIInChI=1S/C15H19FN4OS.ClH/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15;/h3-5,18H,2,6-9H2,1H3,(H2,17,19);1H
InChIKeyNWRUPSNGPWZMRW-UHFFFAOYSA-N
XLogP3.04
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride?
The IUPAC name of S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride (CID 142634783) is S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride.
What is the SMILES notation for S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride?
The canonical SMILES for S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride is CCSC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl.
What is the InChIKey of S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride?
The InChIKey is NWRUPSNGPWZMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4OS.ClH/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15;/h3-5,18H,2,6-9H2,1H3,(H2,17,19);1H.
What are the key properties of S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride?
S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbothioate;hydrochloride is sourced from PubChem (CID 142634783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).