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

C16H20N2S — CID 135977227

IUPACN-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESc1ccc(C2CC2/N=C2/NC3(CCCC3)CS2)cc1
InChIInChI=1S/C16H20N2S/c1-2-6-12(7-3-1)13-10-14(13)17-15-18-16(11-19-15)8-4-5-9-16/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)
InChIKeyJHSAPFQCVQVIDX-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.55
Rot. Bonds2

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

N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 135977227) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID135977227
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESc1ccc(C2CC2/N=C2/NC3(CCCC3)CS2)cc1
InChIInChI=1S/C16H20N2S/c1-2-6-12(7-3-1)13-10-14(13)17-15-18-16(11-19-15)8-4-5-9-16/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)
InChIKeyJHSAPFQCVQVIDX-UHFFFAOYSA-N
XLogP3.55
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 135977227) is N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine is c1ccc(C2CC2/N=C2/NC3(CCCC3)CS2)cc1.
What is the InChIKey of N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is JHSAPFQCVQVIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-6-12(7-3-1)13-10-14(13)17-15-18-16(11-19-15)8-4-5-9-16/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18).
What are the key properties of N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 272.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylcyclopropyl)-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 135977227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).