methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate

C20H29ClFN3OS2Si — CID 58941825

IUPACmethyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate
SMILESCS/C(=N\c1ccc(F)c(Cl)c1)c1nnsc1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H29ClFN3OS2Si/c1-12(2)29(13(3)4,14(5)6)26-11-18-19(24-25-28-18)20(27-7)23-15-8-9-17(22)16(21)10-15/h8-10,12-14H,11H2,1-7H3/b23-20-
InChIKeyXLSQAEMKLFSKEI-ATJXCDBQSA-N
MW474.14 g/mol
LogP7.46
Rot. Bonds8

About methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate

methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate (PubChem CID 58941825) has the molecular formula C20H29ClFN3OS2Si and a molecular weight of 474.14 g/mol. Its IUPAC name is methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate.

Molecular Properties

Compound Namemethyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate
PubChem CID58941825
Molecular FormulaC20H29ClFN3OS2Si
Molecular Weight474.14 g/mol
Exact Mass473.12
IUPAC Namemethyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate
SMILESCS/C(=N\c1ccc(F)c(Cl)c1)c1nnsc1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H29ClFN3OS2Si/c1-12(2)29(13(3)4,14(5)6)26-11-18-19(24-25-28-18)20(27-7)23-15-8-9-17(22)16(21)10-15/h8-10,12-14H,11H2,1-7H3/b23-20-
InChIKeyXLSQAEMKLFSKEI-ATJXCDBQSA-N
XLogP7.46
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.14
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate?
The IUPAC name of methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate (CID 58941825) is methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate.
What is the SMILES notation for methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate?
The canonical SMILES for methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate is CS/C(=N\c1ccc(F)c(Cl)c1)c1nnsc1CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate?
The InChIKey is XLSQAEMKLFSKEI-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H29ClFN3OS2Si/c1-12(2)29(13(3)4,14(5)6)26-11-18-19(24-25-28-18)20(27-7)23-15-8-9-17(22)16(21)10-15/h8-10,12-14H,11H2,1-7H3/b23-20-.
What are the key properties of methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate?
methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate has a molecular weight of 474.14 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-chloro-4-fluorophenyl)-5-[tri(propan-2-yl)silyloxymethyl]thiadiazole-4-carboximidothioate is sourced from PubChem (CID 58941825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).