N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

C15H18ClFN2S — CID 90671452

IUPACN-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESFc1ccc(NC2=NCCC3(CCCCC3)S2)cc1Cl
InChIInChI=1S/C15H18ClFN2S/c16-12-10-11(4-5-13(12)17)19-14-18-9-8-15(20-14)6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,18,19)
InChIKeyPXEDJJQUFONZNT-UHFFFAOYSA-N
MW312.84 g/mol
LogP5.09
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (PubChem CID 90671452) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
PubChem CID90671452
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESFc1ccc(NC2=NCCC3(CCCCC3)S2)cc1Cl
InChIInChI=1S/C15H18ClFN2S/c16-12-10-11(4-5-13(12)17)19-14-18-9-8-15(20-14)6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,18,19)
InChIKeyPXEDJJQUFONZNT-UHFFFAOYSA-N
XLogP5.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.84
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (CID 90671452) is N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is Fc1ccc(NC2=NCCC3(CCCCC3)S2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The InChIKey is PXEDJJQUFONZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c16-12-10-11(4-5-13(12)17)19-14-18-9-8-15(20-14)6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,18,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine has a molecular weight of 312.84 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is sourced from PubChem (CID 90671452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).