S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate

C21H24N2OS2 — CID 44571593

IUPACS-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
SMILESCSC(=O)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C21H24N2OS2/c1-25-20(24)23-14-21(12-5-2-6-13-21)15-26-19(23)22-18-11-7-9-16-8-3-4-10-17(16)18/h3-4,7-11H,2,5-6,12-15H2,1H3/b22-19-
InChIKeyYDDYIKCCDDYARR-QOCHGBHMSA-N
MW384.57 g/mol
LogP6.31
Rot. Bonds1

About S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate

S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate (PubChem CID 44571593) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate.

Molecular Properties

Compound NameS-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
PubChem CID44571593
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC NameS-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
SMILESCSC(=O)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C21H24N2OS2/c1-25-20(24)23-14-21(12-5-2-6-13-21)15-26-19(23)22-18-11-7-9-16-8-3-4-10-17(16)18/h3-4,7-11H,2,5-6,12-15H2,1H3/b22-19-
InChIKeyYDDYIKCCDDYARR-QOCHGBHMSA-N
XLogP6.31
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 56.31
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[5.5]undecane-4-carbothioate?
The IUPAC name of S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate (CID 44571593) is S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate.
What is the SMILES notation for S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate?
The canonical SMILES for S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate is CSC(=O)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12.
What is the InChIKey of S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate?
The InChIKey is YDDYIKCCDDYARR-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-25-20(24)23-14-21(12-5-2-6-13-21)15-26-19(23)22-18-11-7-9-16-8-3-4-10-17(16)18/h3-4,7-11H,2,5-6,12-15H2,1H3/b22-19-.
What are the key properties of S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate?
S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbothioate has a molecular weight of 384.57 g/mol, XLogP of 6.31, 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[5.5]undecane-4-carbothioate is sourced from PubChem (CID 44571593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).