methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate

C20H28N2S3 — CID 10216046

IUPACmethyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
SMILESCSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C
InChIInChI=1S/C20H28N2S3/c1-15(2)16-9-5-6-10-17(16)21-18-22(19(23)24-3)13-20(14-25-18)11-7-4-8-12-20/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3/b21-18-
InChIKeyVZQYVNIVEHUAAG-UZYVYHOESA-N
MW392.66 g/mol
LogP6.44
Rot. Bonds2

About methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate

methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate (PubChem CID 10216046) has the molecular formula C20H28N2S3 and a molecular weight of 392.66 g/mol. Its IUPAC name is methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate.

Molecular Properties

Compound Namemethyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
PubChem CID10216046
Molecular FormulaC20H28N2S3
Molecular Weight392.66 g/mol
Exact Mass392.14
IUPAC Namemethyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
SMILESCSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C
InChIInChI=1S/C20H28N2S3/c1-15(2)16-9-5-6-10-17(16)21-18-22(19(23)24-3)13-20(14-25-18)11-7-4-8-12-20/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3/b21-18-
InChIKeyVZQYVNIVEHUAAG-UZYVYHOESA-N
XLogP6.44
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 56.44
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-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The IUPAC name of methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate (CID 10216046) is methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate.
What is the SMILES notation for methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The canonical SMILES for methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate is CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C.
What is the InChIKey of methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The InChIKey is VZQYVNIVEHUAAG-UZYVYHOESA-N. The full InChI is InChI=1S/C20H28N2S3/c1-15(2)16-9-5-6-10-17(16)21-18-22(19(23)24-3)13-20(14-25-18)11-7-4-8-12-20/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3/b21-18-.
What are the key properties of methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate has a molecular weight of 392.66 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-propan-2-ylphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate is sourced from PubChem (CID 10216046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).