N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine

C13H22N2OS — CID 136964224

IUPACN-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCOC1CCC(/N=C2/NC3(CCCC3)CS2)C1
InChIInChI=1S/C13H22N2OS/c1-16-11-5-4-10(8-11)14-12-15-13(9-17-12)6-2-3-7-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyJWZVTUZKGFZHQQ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.56
Rot. Bonds2

About N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine

N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 136964224) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID136964224
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCOC1CCC(/N=C2/NC3(CCCC3)CS2)C1
InChIInChI=1S/C13H22N2OS/c1-16-11-5-4-10(8-11)14-12-15-13(9-17-12)6-2-3-7-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyJWZVTUZKGFZHQQ-UHFFFAOYSA-N
XLogP2.56
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 136964224) is N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine is COC1CCC(/N=C2/NC3(CCCC3)CS2)C1.
What is the InChIKey of N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is JWZVTUZKGFZHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-16-11-5-4-10(8-11)14-12-15-13(9-17-12)6-2-3-7-13/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 254.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxycyclopentyl)-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 136964224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).