[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide

C17H22N4OS — CID 135748955

IUPAC[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide
SMILESCC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H22N4OS/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-20-15(19-9-18)23-21-14/h7-8,22H,1-6H3,(H,19,20,21)
InChIKeyRMARUWMZUTXBJC-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.40
Rot. Bonds2

About [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide

[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide (PubChem CID 135748955) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide.

Molecular Properties

Compound Name[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide
PubChem CID135748955
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide
SMILESCC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H22N4OS/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-20-15(19-9-18)23-21-14/h7-8,22H,1-6H3,(H,19,20,21)
InChIKeyRMARUWMZUTXBJC-UHFFFAOYSA-N
XLogP4.40
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide?
The IUPAC name of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide (CID 135748955) is [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide.
What is the SMILES notation for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide?
The canonical SMILES for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide is CC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide?
The InChIKey is RMARUWMZUTXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-20-15(19-9-18)23-21-14/h7-8,22H,1-6H3,(H,19,20,21).
What are the key properties of [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide?
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide has a molecular weight of 330.46 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-thiadiazol-5-yl]cyanamide is sourced from PubChem (CID 135748955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).