benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate

C26H24N2OS — CID 166908524

IUPACbenzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccccc1)c1ccc2c(c1)C1(CCCCC1)c1ccccc1O2
InChIInChI=1S/C26H24N2OS/c27-24(18-9-3-1-4-10-18)30-25(28)19-13-14-23-21(17-19)26(15-7-2-8-16-26)20-11-5-6-12-22(20)29-23/h1,3-6,9-14,17,27-28H,2,7-8,15-16H2/b27-24+,28-25-
InChIKeyZIVBOPUKIBJGJG-BOQRKYGMSA-N
MW412.56 g/mol
LogP7.13
Rot. Bonds2

About benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate

benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate (PubChem CID 166908524) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate.

Molecular Properties

Compound Namebenzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate
PubChem CID166908524
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Namebenzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccccc1)c1ccc2c(c1)C1(CCCCC1)c1ccccc1O2
InChIInChI=1S/C26H24N2OS/c27-24(18-9-3-1-4-10-18)30-25(28)19-13-14-23-21(17-19)26(15-7-2-8-16-26)20-11-5-6-12-22(20)29-23/h1,3-6,9-14,17,27-28H,2,7-8,15-16H2/b27-24+,28-25-
InChIKeyZIVBOPUKIBJGJG-BOQRKYGMSA-N
XLogP7.13
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

spiro[cyclohexane-1,9'-xanthene]
CID 12861604
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
CID 166908204
(Z)-1-(9,9-dipyridin-4-ylxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
CID 163682932
2'-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 177127726
(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine
CID 166908636
[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate
CID 155442859
spiro[pyrrolidine-3,9'-xanthene]
CID 10444168
12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126861
(Z)-1-phenyl-4-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)but-2-ene-1,4-diimine
CID 155442732
1-(1-methylcyclodecyl)-10H-phenoxazine
CID 173176361
1-(1-methylcyclooctyl)-10H-phenoxazine
CID 173177198
spiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 151870020

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate?
The IUPAC name of benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate (CID 166908524) is benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate.
What is the SMILES notation for benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate?
The canonical SMILES for benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccccc1)c1ccc2c(c1)C1(CCCCC1)c1ccccc1O2.
What is the InChIKey of benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate?
The InChIKey is ZIVBOPUKIBJGJG-BOQRKYGMSA-N. The full InChI is InChI=1S/C26H24N2OS/c27-24(18-9-3-1-4-10-18)30-25(28)19-13-14-23-21(17-19)26(15-7-2-8-16-26)20-11-5-6-12-22(20)29-23/h1,3-6,9-14,17,27-28H,2,7-8,15-16H2/b27-24+,28-25-.
What are the key properties of benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate?
benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate has a molecular weight of 412.56 g/mol, XLogP of 7.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate is sourced from PubChem (CID 166908524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).