N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C15H18F2N2S — CID 62526771

IUPACN-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCC1CCCC2(CSC(Nc3ccc(F)c(F)c3)=N2)C1
InChIInChI=1S/C15H18F2N2S/c1-10-3-2-6-15(8-10)9-20-14(19-15)18-11-4-5-12(16)13(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyLWCAXBSAIBWODU-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.43
Rot. Bonds1

About N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62526771) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62526771
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCC1CCCC2(CSC(Nc3ccc(F)c(F)c3)=N2)C1
InChIInChI=1S/C15H18F2N2S/c1-10-3-2-6-15(8-10)9-20-14(19-15)18-11-4-5-12(16)13(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyLWCAXBSAIBWODU-UHFFFAOYSA-N
XLogP4.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62526771) is N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is CC1CCCC2(CSC(Nc3ccc(F)c(F)c3)=N2)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is LWCAXBSAIBWODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-10-3-2-6-15(8-10)9-20-14(19-15)18-11-4-5-12(16)13(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19).
What are the key properties of N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 296.39 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62526771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).