5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione

C17H24N2OS2 — CID 10019929

IUPAC5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1c(C(C)(C)C)cc(-c2n[nH]c(=S)s2)cc1C(C)(C)C
InChIInChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19-15(21)22-14)9-12(13(11)20-7)17(4,5)6/h8-9H,1-7H3,(H,19,21)
InChIKeyOOQUQJACOYHCKO-UHFFFAOYSA-N
MW336.53 g/mol
LogP5.47
Rot. Bonds2

About 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione

5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 10019929) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID10019929
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1c(C(C)(C)C)cc(-c2n[nH]c(=S)s2)cc1C(C)(C)C
InChIInChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19-15(21)22-14)9-12(13(11)20-7)17(4,5)6/h8-9H,1-7H3,(H,19,21)
InChIKeyOOQUQJACOYHCKO-UHFFFAOYSA-N
XLogP5.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione (CID 10019929) is 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione is COc1c(C(C)(C)C)cc(-c2n[nH]c(=S)s2)cc1C(C)(C)C.
What is the InChIKey of 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OOQUQJACOYHCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19-15(21)22-14)9-12(13(11)20-7)17(4,5)6/h8-9H,1-7H3,(H,19,21).
What are the key properties of 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 336.53 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 10019929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).