N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C17H32N2S — CID 102906886

IUPACN-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC(C)C(CNC1=NCC2(CCCCC2)CS1)C(C)C
InChIInChI=1S/C17H32N2S/c1-13(2)15(14(3)4)10-18-16-19-11-17(12-20-16)8-6-5-7-9-17/h13-15H,5-12H2,1-4H3,(H,18,19)
InChIKeyHTCKDZIFZHDXET-UHFFFAOYSA-N
MW296.52 g/mol
LogP4.56
Rot. Bonds4

About N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 102906886) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID102906886
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC NameN-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC(C)C(CNC1=NCC2(CCCCC2)CS1)C(C)C
InChIInChI=1S/C17H32N2S/c1-13(2)15(14(3)4)10-18-16-19-11-17(12-20-16)8-6-5-7-9-17/h13-15H,5-12H2,1-4H3,(H,18,19)
InChIKeyHTCKDZIFZHDXET-UHFFFAOYSA-N
XLogP4.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylcyclohexyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 5018374
N-(3,3,3-trifluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967876
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
ethyl N,N'-bis(2-ethylhexyl)carbamimidothioate
CID 88749933
N-[2-cyclohexyl-1-(2,3-dimethylcyclohexyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 140539597
ethyl N-(2-ethyl-6-propan-2-ylcyclohexyl)-N'-(2-methylpropyl)carbamimidothioate
CID 141539736
3-methylbutyl N-(2-ethyl-6-propan-2-ylcyclohexyl)-N'-methylcarbamimidothioate
CID 141539797
6-methyl-N-spiro[3.5]nonan-8-yl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 163434616
N-[(1R,2S)-2-methylcyclohexyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2376071
rac-N-[(1R,2R)-2-methylcyclohexyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2376072

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 102906886) is N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is CC(C)C(CNC1=NCC2(CCCCC2)CS1)C(C)C.
What is the InChIKey of N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is HTCKDZIFZHDXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-13(2)15(14(3)4)10-18-16-19-11-17(12-20-16)8-6-5-7-9-17/h13-15H,5-12H2,1-4H3,(H,18,19).
What are the key properties of N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 296.52 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-propan-2-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 102906886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).