5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione

C10H12N2S3 — CID 18709426

IUPAC5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)s2)s1
InChIInChI=1S/C10H12N2S3/c1-10(2,3)7-5-4-6(14-7)8-11-12-9(13)15-8/h4-5H,1-3H3,(H,12,13)
InChIKeyXBOUZKIFHUAOHG-UHFFFAOYSA-N
MW256.42 g/mol
LogP4.23
Rot. Bonds1

About 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione

5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18709426) has the molecular formula C10H12N2S3 and a molecular weight of 256.42 g/mol. Its IUPAC name is 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID18709426
Molecular FormulaC10H12N2S3
Molecular Weight256.42 g/mol
Exact Mass256.02
IUPAC Name5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)s2)s1
InChIInChI=1S/C10H12N2S3/c1-10(2,3)7-5-4-6(14-7)8-11-12-9(13)15-8/h4-5H,1-3H3,(H,12,13)
InChIKeyXBOUZKIFHUAOHG-UHFFFAOYSA-N
XLogP4.23
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 54.23
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-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione (CID 18709426) is 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)s2)s1.
What is the InChIKey of 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XBOUZKIFHUAOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S3/c1-10(2,3)7-5-4-6(14-7)8-11-12-9(13)15-8/h4-5H,1-3H3,(H,12,13).
What are the key properties of 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 256.42 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18709426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).