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

C10H13N3OS3 — CID 82426372

IUPAC5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(CSC(C)C)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C10H13N3OS3/c1-5(2)16-4-7-11-6(3)8(17-7)9-12-13-10(15)14-9/h5H,4H2,1-3H3,(H,13,15)
InChIKeyKKLCULGLDFHSLA-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.81
Rot. Bonds4

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

5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82426372) has the molecular formula C10H13N3OS3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82426372
Molecular FormulaC10H13N3OS3
Molecular Weight287.44 g/mol
Exact Mass287.02
IUPAC Name5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(CSC(C)C)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C10H13N3OS3/c1-5(2)16-4-7-11-6(3)8(17-7)9-12-13-10(15)14-9/h5H,4H2,1-3H3,(H,13,15)
InChIKeyKKLCULGLDFHSLA-UHFFFAOYSA-N
XLogP3.81
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.81
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-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82426372) is 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1nc(CSC(C)C)sc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is KKLCULGLDFHSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS3/c1-5(2)16-4-7-11-6(3)8(17-7)9-12-13-10(15)14-9/h5H,4H2,1-3H3,(H,13,15).
What are the key properties of 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 287.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82426372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).