2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one

C14H18F2N2OS — CID 135989578

IUPAC2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CC3CC2C(F)(F)C3)SC12CCCC2
InChIInChI=1S/C14H18F2N2OS/c15-14(16)7-8-5-9(14)10(6-8)17-12-18-11(19)13(20-12)3-1-2-4-13/h8-10H,1-7H2,(H,17,18,19)
InChIKeyRQBHSPHOVMUCQX-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.95
Rot. Bonds1

About 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one

2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 135989578) has the molecular formula C14H18F2N2OS and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID135989578
Molecular FormulaC14H18F2N2OS
Molecular Weight300.37 g/mol
Exact Mass300.11
IUPAC Name2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CC3CC2C(F)(F)C3)SC12CCCC2
InChIInChI=1S/C14H18F2N2OS/c15-14(16)7-8-5-9(14)10(6-8)17-12-18-11(19)13(20-12)3-1-2-4-13/h8-10H,1-7H2,(H,17,18,19)
InChIKeyRQBHSPHOVMUCQX-UHFFFAOYSA-N
XLogP2.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136595576
6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one
CID 135509932
2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136595559
(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503261
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
CID 135999762
(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 158700064
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136503128
5-(2,2-difluoro-2-phosphanylethyl)-5-methyl-2-(4-tricyclo[4.2.0.01,3]octanylimino)-1,3-thiazolidin-4-one
CID 143468510
5-thia-7-azaspiro[3.4]octane-6,8-dione
CID 137401816
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
CID 135989355
6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
CID 135399955

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one (CID 135989578) is 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one is O=C1N/C(=N/C2CC3CC2C(F)(F)C3)SC12CCCC2.
What is the InChIKey of 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is RQBHSPHOVMUCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS/c15-14(16)7-8-5-9(14)10(6-8)17-12-18-11(19)13(20-12)3-1-2-4-13/h8-10H,1-7H2,(H,17,18,19).
What are the key properties of 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 300.37 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 135989578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).