5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione

C17H24N2OS2 — CID 135525243

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione
SMILESCn1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)sc1=S
InChIInChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19(7)15(21)22-14)9-12(13(11)20)17(4,5)6/h8-9,20H,1-7H3
InChIKeyARZQAKDKORXLEG-UHFFFAOYSA-N
MW336.53 g/mol
LogP5.18
Rot. Bonds1

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione

5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione (PubChem CID 135525243) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione
PubChem CID135525243
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione
SMILESCn1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)sc1=S
InChIInChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19(7)15(21)22-14)9-12(13(11)20)17(4,5)6/h8-9,20H,1-7H3
InChIKeyARZQAKDKORXLEG-UHFFFAOYSA-N
XLogP5.18
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione
CID 3037018
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,3,4]thiadiazol-2-ol
CID 135407197
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione;2-hydroxyethyl(trimethyl)azanium
CID 136054557
CI 986
CID 3037017
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione;2-(trimethylazaniumyl)ethanolate
CID 136141578
2,6-Di-tert-butyl-4-[(E)-2-(5-mercapto-[1,3,4]thiadiazol-2-yl)-vinyl]-phenol
CID 135503683
5-(4-Hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione
CID 135971432
3,5-Di-t-butyl-4-hydroxybenzyl N,N-dimethyldithiocarbamate
CID 2832045
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione
CID 10315901
2,6-Bis(1,1-dimethylethyl)-4-[2-[5-(methylthio)-1,3,4-thiadiazol-2-yl]ethyl]phenol
CID 10316741
2,6-Di-t-butyl-4-(((5-mercapto-1,3,4-thiadiazole-2-yl)thio)methyl) phenol
CID 21753957
5-(2,6-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 137278538

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione (CID 135525243) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione is Cn1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)sc1=S.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione?
The InChIKey is ARZQAKDKORXLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19(7)15(21)22-14)9-12(13(11)20)17(4,5)6/h8-9,20H,1-7H3.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione has a molecular weight of 336.53 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135525243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).