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

C17H30N2OS — CID 103967900

IUPACN-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC1CCC(OCCNC2=NCC3(CCCCC3)CS2)CC1
InChIInChI=1S/C17H30N2OS/c1-3-7-15(8-4-1)20-12-11-18-16-19-13-17(14-21-16)9-5-2-6-10-17/h15H,1-14H2,(H,18,19)
InChIKeyIXRIRJCVNRDXIA-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.98
Rot. Bonds4

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

N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967900) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967900
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC NameN-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC1CCC(OCCNC2=NCC3(CCCCC3)CS2)CC1
InChIInChI=1S/C17H30N2OS/c1-3-7-15(8-4-1)20-12-11-18-16-19-13-17(14-21-16)9-5-2-6-10-17/h15H,1-14H2,(H,18,19)
InChIKeyIXRIRJCVNRDXIA-UHFFFAOYSA-N
XLogP3.98
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.98
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-methoxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967543
N-(oxolan-2-ylmethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967640
N-[1-(oxolan-2-yl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967680
N-(1,4-dioxan-2-ylmethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967708
N-(oxan-2-ylmethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967784
N-[2-(oxolan-2-yl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967793
N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967817
N-(2-butoxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967818
N-(oxan-3-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967891
N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967899
N-(1-methoxypentan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967921
N-[(4-methylmorpholin-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967963

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967900) is N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is C1CCC(OCCNC2=NCC3(CCCCC3)CS2)CC1.
What is the InChIKey of N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is IXRIRJCVNRDXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-3-7-15(8-4-1)20-12-11-18-16-19-13-17(14-21-16)9-5-2-6-10-17/h15H,1-14H2,(H,18,19).
What are the key properties of N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 310.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).