N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C16H20F2N2S — CID 103586624

IUPACN-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1cc(F)c(NC2=NC3(CCCC(C)C3)CS2)cc1F
InChIInChI=1S/C16H20F2N2S/c1-10-4-3-5-16(8-10)9-21-15(20-16)19-14-7-12(17)11(2)6-13(14)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyHAKXRNYXEYGLAT-UHFFFAOYSA-N
MW310.41 g/mol
LogP4.74
Rot. Bonds1

About N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 103586624) has the molecular formula C16H20F2N2S and a molecular weight of 310.41 g/mol. Its IUPAC name is N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID103586624
Molecular FormulaC16H20F2N2S
Molecular Weight310.41 g/mol
Exact Mass310.13
IUPAC NameN-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1cc(F)c(NC2=NC3(CCCC(C)C3)CS2)cc1F
InChIInChI=1S/C16H20F2N2S/c1-10-4-3-5-16(8-10)9-21-15(20-16)19-14-7-12(17)11(2)6-13(14)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyHAKXRNYXEYGLAT-UHFFFAOYSA-N
XLogP4.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62527302
N-(2-fluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62525914
N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62526952
N-(2,4-dimethylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62527301
N-(2,6-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62527307
N-(3,4-difluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62526771
N-(4-fluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62525557
N-(2-chlorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62525559
N-(2-bromo-6-chloro-4-fluorophenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 107614085
4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine
CID 62527313
7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62526955
N-(3-ethylpentan-3-yl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 65038584

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 103586624) is N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Cc1cc(F)c(NC2=NC3(CCCC(C)C3)CS2)cc1F.
What is the InChIKey of N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is HAKXRNYXEYGLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2S/c1-10-4-3-5-16(8-10)9-21-15(20-16)19-14-7-12(17)11(2)6-13(14)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 310.41 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluoro-4-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 103586624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).