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

C16H30N2OS — CID 103967817

IUPACN-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC(C)CCOCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C16H30N2OS/c1-14(2)6-10-19-11-9-17-15-18-12-16(13-20-15)7-4-3-5-8-16/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyUDMDFRBHXVIXJG-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.69
Rot. Bonds6

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

N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967817) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967817
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC(C)CCOCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C16H30N2OS/c1-14(2)6-10-19-11-9-17-15-18-12-16(13-20-15)7-4-3-5-8-16/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyUDMDFRBHXVIXJG-UHFFFAOYSA-N
XLogP3.69
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.69
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-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967901
N-[2-(2,2-difluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105916897
N-(2-methoxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967543
N-(1-methoxypropan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967571
N-(2-morpholin-4-ylethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967625
N-(oxolan-2-ylmethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967640
N-(3-methoxypropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967659
N-(3-morpholin-4-ylpropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967664
N-(oxan-2-ylmethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967784
N-(4-methoxybutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967799
N-[2-(2-methoxyethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967803
N-(2-butoxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967818

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967817) is N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is CC(C)CCOCCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is UDMDFRBHXVIXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c1-14(2)6-10-19-11-9-17-15-18-12-16(13-20-15)7-4-3-5-8-16/h14H,3-13H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 298.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).