[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate

C29H26N2OS — CID 166908204

IUPAC[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
SMILES[H]/N=C(\SC(N)c1ccccc1)c1ccc(-c2cccc3c2C(C)(C)c2ccccc2O3)cc1
InChIInChI=1S/C29H26N2OS/c1-29(2)23-12-6-7-13-24(23)32-25-14-8-11-22(26(25)29)19-15-17-21(18-16-19)28(31)33-27(30)20-9-4-3-5-10-20/h3-18,27,31H,30H2,1-2H3/b31-28-
InChIKeyOHRFUOLIRKODQI-PNOGMODKSA-N
MW450.61 g/mol
LogP7.50
Rot. Bonds4

About [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate

[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate (PubChem CID 166908204) has the molecular formula C29H26N2OS and a molecular weight of 450.61 g/mol. Its IUPAC name is [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate.

Molecular Properties

Compound Name[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
PubChem CID166908204
Molecular FormulaC29H26N2OS
Molecular Weight450.61 g/mol
Exact Mass450.18
IUPAC Name[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
SMILES[H]/N=C(\SC(N)c1ccccc1)c1ccc(-c2cccc3c2C(C)(C)c2ccccc2O3)cc1
InChIInChI=1S/C29H26N2OS/c1-29(2)23-12-6-7-13-24(23)32-25-14-8-11-22(26(25)29)19-15-17-21(18-16-19)28(31)33-27(30)20-9-4-3-5-10-20/h3-18,27,31H,30H2,1-2H3/b31-28-
InChIKeyOHRFUOLIRKODQI-PNOGMODKSA-N
XLogP7.50
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate
CID 155442859
benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
CID 166908674
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate
CID 166908466
1-(9,9-dimethylfluoren-1-yl)-9,9-dimethylxanthene
CID 177127970
[amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate
CID 155470469
2-(9,9-dimethylxanthen-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163752152
benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573332
benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)benzenecarboximidate
CID 138574131
benzenecarboximidoyl spiro[cyclohexane-1,9'-xanthene]-2'-carboximidothioate
CID 166908524
[amino(phenyl)methyl] 4-[9,9-dimethyl-2-[4-(5-phenyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]xanthen-3-yl]benzenecarboximidate
CID 166908890
benzenecarboximidoyl 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573508
bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate
CID 89222018

Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate?
The IUPAC name of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate (CID 166908204) is [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate.
What is the SMILES notation for [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate?
The canonical SMILES for [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate is [H]/N=C(\SC(N)c1ccccc1)c1ccc(-c2cccc3c2C(C)(C)c2ccccc2O3)cc1.
What is the InChIKey of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate?
The InChIKey is OHRFUOLIRKODQI-PNOGMODKSA-N. The full InChI is InChI=1S/C29H26N2OS/c1-29(2)23-12-6-7-13-24(23)32-25-14-8-11-22(26(25)29)19-15-17-21(18-16-19)28(31)33-27(30)20-9-4-3-5-10-20/h3-18,27,31H,30H2,1-2H3/b31-28-.
What are the key properties of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate?
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate has a molecular weight of 450.61 g/mol, XLogP of 7.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate is sourced from PubChem (CID 166908204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).