N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C13H24N2S — CID 103967578

IUPACN-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCCCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H24N2S/c1-2-3-9-14-12-15-10-13(11-16-12)7-5-4-6-8-13/h2-11H2,1H3,(H,14,15)
InChIKeyVCWXIWLJQRRXJP-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.43
Rot. Bonds3

About N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967578) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967578
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC NameN-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCCCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H24N2S/c1-2-3-9-14-12-15-10-13(11-16-12)7-5-4-6-8-13/h2-11H2,1H3,(H,14,15)
InChIKeyVCWXIWLJQRRXJP-UHFFFAOYSA-N
XLogP3.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N1-(1,3-thiazolan-2-yliden)-3,3,5-trimethylcyclohexan-1-amine
CID 2731009
N-(2-methylcyclohexyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 5018374
2-Thiazoline, 2-((cyclohexylmethyl)amino)-
CID 3055296
Ethyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)-amine
CID 90671457
Methyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)-amine
CID 136502356
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967578) is N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is CCCCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is VCWXIWLJQRRXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-2-3-9-14-12-15-10-13(11-16-12)7-5-4-6-8-13/h2-11H2,1H3,(H,14,15).
What are the key properties of N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 240.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).