5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione

C8H9N3OS2 — CID 82514655

IUPAC5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)c1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C8H9N3OS2/c1-4(2)7-9-3-5(14-7)6-10-11-8(13)12-6/h3-4H,1-2H3,(H,11,13)
InChIKeyWWRMQSQYHXWAAJ-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.98
Rot. Bonds2

About 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione

5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82514655) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID82514655
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC Name5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)c1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C8H9N3OS2/c1-4(2)7-9-3-5(14-7)6-10-11-8(13)12-6/h3-4H,1-2H3,(H,11,13)
InChIKeyWWRMQSQYHXWAAJ-UHFFFAOYSA-N
XLogP2.98
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione (CID 82514655) is 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione is CC(C)c1ncc(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is WWRMQSQYHXWAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c1-4(2)7-9-3-5(14-7)6-10-11-8(13)12-6/h3-4H,1-2H3,(H,11,13).
What are the key properties of 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 227.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82514655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).