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

C21H24N2S3 — CID 11574895

IUPACmethyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
SMILESCSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C21H24N2S3/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-
InChIKeyUDEUILCJIUDPIH-QOCHGBHMSA-N
MW400.64 g/mol
LogP6.47
Rot. Bonds1

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

methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate (PubChem CID 11574895) has the molecular formula C21H24N2S3 and a molecular weight of 400.64 g/mol. Its IUPAC name is methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate.

Molecular Properties

Compound Namemethyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
PubChem CID11574895
Molecular FormulaC21H24N2S3
Molecular Weight400.64 g/mol
Exact Mass400.11
IUPAC Namemethyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
SMILESCSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIInChI=1S/C21H24N2S3/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-
InChIKeyUDEUILCJIUDPIH-QOCHGBHMSA-N
XLogP6.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The IUPAC name of methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate (CID 11574895) is methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate.
What is the SMILES notation for methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The canonical SMILES for methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate is CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12.
What is the InChIKey of methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The InChIKey is UDEUILCJIUDPIH-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H24N2S3/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 methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate has a molecular weight of 400.64 g/mol, XLogP of 6.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate is sourced from PubChem (CID 11574895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).