N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C15H18ClFN2S — CID 62527130

IUPACN-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCC1CCC2(CC1)CSC(Nc1cccc(Cl)c1F)=N2
InChIInChI=1S/C15H18ClFN2S/c1-10-5-7-15(8-6-10)9-20-14(19-15)18-12-4-2-3-11(16)13(12)17/h2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyKPTTZGUHSAYZAP-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.94
Rot. Bonds1

About N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62527130) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62527130
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC NameN-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCC1CCC2(CC1)CSC(Nc1cccc(Cl)c1F)=N2
InChIInChI=1S/C15H18ClFN2S/c1-10-5-7-15(8-6-10)9-20-14(19-15)18-12-4-2-3-11(16)13(12)17/h2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyKPTTZGUHSAYZAP-UHFFFAOYSA-N
XLogP4.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62527130) is N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is CC1CCC2(CC1)CSC(Nc1cccc(Cl)c1F)=N2.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is KPTTZGUHSAYZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-10-5-7-15(8-6-10)9-20-14(19-15)18-12-4-2-3-11(16)13(12)17/h2-4,10H,5-9H2,1H3,(H,18,19).
What are the key properties of N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 312.84 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-8-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62527130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).