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

C9H11N3OS3 — CID 82423344

IUPAC5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)SCc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C9H11N3OS3/c1-5(2)15-4-7-10-3-6(16-7)8-11-12-9(14)13-8/h3,5H,4H2,1-2H3,(H,12,14)
InChIKeyQNVLDGZELVPPCG-UHFFFAOYSA-N
MW273.41 g/mol
LogP3.50
Rot. Bonds4

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

5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82423344) has the molecular formula C9H11N3OS3 and a molecular weight of 273.41 g/mol. Its IUPAC name is 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82423344
Molecular FormulaC9H11N3OS3
Molecular Weight273.41 g/mol
Exact Mass273.01
IUPAC Name5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)SCc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C9H11N3OS3/c1-5(2)15-4-7-10-3-6(16-7)8-11-12-9(14)13-8/h3,5H,4H2,1-2H3,(H,12,14)
InChIKeyQNVLDGZELVPPCG-UHFFFAOYSA-N
XLogP3.50
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82423344) is 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CC(C)SCc1ncc(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is QNVLDGZELVPPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS3/c1-5(2)15-4-7-10-3-6(16-7)8-11-12-9(14)13-8/h3,5H,4H2,1-2H3,(H,12,14).
What are the key properties of 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 273.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82423344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).