S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate

C23H27FN2OS2 — CID 143349242

IUPACS-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
SMILESCSC(=O)N1CC2(CCC(C)(C)CC2)CS/C1=N\c1ccc(F)c2ccccc12
InChIInChI=1S/C23H27FN2OS2/c1-22(2)10-12-23(13-11-22)14-26(21(27)28-3)20(29-15-23)25-19-9-8-18(24)16-6-4-5-7-17(16)19/h4-9H,10-15H2,1-3H3/b25-20-
InChIKeyRXIWPZRIOOHHFP-QQTULTPQSA-N
MW430.61 g/mol
LogP7.08
Rot. Bonds1

About S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate

S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate (PubChem CID 143349242) has the molecular formula C23H27FN2OS2 and a molecular weight of 430.61 g/mol. Its IUPAC name is S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate.

Molecular Properties

Compound NameS-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
PubChem CID143349242
Molecular FormulaC23H27FN2OS2
Molecular Weight430.61 g/mol
Exact Mass430.15
IUPAC NameS-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
SMILESCSC(=O)N1CC2(CCC(C)(C)CC2)CS/C1=N\c1ccc(F)c2ccccc12
InChIInChI=1S/C23H27FN2OS2/c1-22(2)10-12-23(13-11-22)14-26(21(27)28-3)20(29-15-23)25-19-9-8-18(24)16-6-4-5-7-17(16)19/h4-9H,10-15H2,1-3H3/b25-20-
InChIKeyRXIWPZRIOOHHFP-QQTULTPQSA-N
XLogP7.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate?
The IUPAC name of S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate (CID 143349242) is S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate.
What is the SMILES notation for S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate?
The canonical SMILES for S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate is CSC(=O)N1CC2(CCC(C)(C)CC2)CS/C1=N\c1ccc(F)c2ccccc12.
What is the InChIKey of S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate?
The InChIKey is RXIWPZRIOOHHFP-QQTULTPQSA-N. The full InChI is InChI=1S/C23H27FN2OS2/c1-22(2)10-12-23(13-11-22)14-26(21(27)28-3)20(29-15-23)25-19-9-8-18(24)16-6-4-5-7-17(16)19/h4-9H,10-15H2,1-3H3/b25-20-.
What are the key properties of S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate?
S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate has a molecular weight of 430.61 g/mol, XLogP of 7.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate is sourced from PubChem (CID 143349242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).