S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate

C22H26N2OS2 — CID 15951212

IUPACS-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate
SMILESCSC(=O)N1CC2(CCCCCC2)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C22H26N2OS2/c1-26-21(25)24-15-22(13-6-2-3-7-14-22)16-27-20(24)23-19-12-8-10-17-9-4-5-11-18(17)19/h4-5,8-12H,2-3,6-7,13-16H2,1H3/b23-20-
InChIKeyWMOFNXZASRKDIP-ATJXCDBQSA-N
MW398.60 g/mol
LogP6.70
Rot. Bonds1

About S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate

S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate (PubChem CID 15951212) has the molecular formula C22H26N2OS2 and a molecular weight of 398.60 g/mol. Its IUPAC name is S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate.

Molecular Properties

Compound NameS-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate
PubChem CID15951212
Molecular FormulaC22H26N2OS2
Molecular Weight398.60 g/mol
Exact Mass398.15
IUPAC NameS-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate
SMILESCSC(=O)N1CC2(CCCCCC2)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C22H26N2OS2/c1-26-21(25)24-15-22(13-6-2-3-7-14-22)16-27-20(24)23-19-12-8-10-17-9-4-5-11-18(17)19/h4-5,8-12H,2-3,6-7,13-16H2,1H3/b23-20-
InChIKeyWMOFNXZASRKDIP-ATJXCDBQSA-N
XLogP6.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.60
LogP ≤ 56.70
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-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate?
The IUPAC name of S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate (CID 15951212) is S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate.
What is the SMILES notation for S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate?
The canonical SMILES for S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate is CSC(=O)N1CC2(CCCCCC2)CS/C1=N\c1cccc2ccccc12.
What is the InChIKey of S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate?
The InChIKey is WMOFNXZASRKDIP-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H26N2OS2/c1-26-21(25)24-15-22(13-6-2-3-7-14-22)16-27-20(24)23-19-12-8-10-17-9-4-5-11-18(17)19/h4-5,8-12H,2-3,6-7,13-16H2,1H3/b23-20-.
What are the key properties of S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate?
S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate has a molecular weight of 398.60 g/mol, XLogP of 6.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate is sourced from PubChem (CID 15951212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).