N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C12H19F3N2S2 — CID 106431809

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)(F)SCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C12H19F3N2S2/c13-12(14,15)19-7-6-16-10-17-8-11(9-18-10)4-2-1-3-5-11/h1-9H2,(H,16,17)
InChIKeyQLTIOJYRSNIUOJ-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.88
Rot. Bonds3

About N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 106431809) has the molecular formula C12H19F3N2S2 and a molecular weight of 312.43 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID106431809
Molecular FormulaC12H19F3N2S2
Molecular Weight312.43 g/mol
Exact Mass312.09
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)(F)SCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C12H19F3N2S2/c13-12(14,15)19-7-6-16-10-17-8-11(9-18-10)4-2-1-3-5-11/h1-9H2,(H,16,17)
InChIKeyQLTIOJYRSNIUOJ-UHFFFAOYSA-N
XLogP3.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(trifluoromethyl)cyclohexyl]methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 57177793
N-(2,2,2-trifluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967598
N-(3,3,3-trifluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967876
N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968008
N-(4,4,4-trifluorobutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968009
N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968010
N-(4,4,4-trifluorobutan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105943244
N-[1-(trifluoromethyl)cyclopropyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 106219345
N-(2,2-difluoroethyl)-5,5-diethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 106251297
5,5-diethyl-N-(5,5,5-trifluoropentyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106251303
N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 106294928
5-(2,2-dimethylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 106431781

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 106431809) is N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is FC(F)(F)SCCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is QLTIOJYRSNIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S2/c13-12(14,15)19-7-6-16-10-17-8-11(9-18-10)4-2-1-3-5-11/h1-9H2,(H,16,17).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 312.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 106431809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).