4-tert-butylthiadiazole-5-carbonitrile

C7H9N3S — CID 12552716

IUPAC4-tert-butylthiadiazole-5-carbonitrile
SMILESCC(C)(C)c1nnsc1C#N
InChIInChI=1S/C7H9N3S/c1-7(2,3)6-5(4-8)11-10-9-6/h1-3H3
InChIKeyUWHWGRSUVIQVJH-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.71
Rot. Bonds

About 4-tert-butylthiadiazole-5-carbonitrile

4-tert-butylthiadiazole-5-carbonitrile (PubChem CID 12552716) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 4-tert-butylthiadiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butylthiadiazole-5-carbonitrile
PubChem CID12552716
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name4-tert-butylthiadiazole-5-carbonitrile
SMILESCC(C)(C)c1nnsc1C#N
InChIInChI=1S/C7H9N3S/c1-7(2,3)6-5(4-8)11-10-9-6/h1-3H3
InChIKeyUWHWGRSUVIQVJH-UHFFFAOYSA-N
XLogP1.71
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylthiadiazole-5-carbonitrile?
The IUPAC name of 4-tert-butylthiadiazole-5-carbonitrile (CID 12552716) is 4-tert-butylthiadiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butylthiadiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butylthiadiazole-5-carbonitrile is CC(C)(C)c1nnsc1C#N.
What is the InChIKey of 4-tert-butylthiadiazole-5-carbonitrile?
The InChIKey is UWHWGRSUVIQVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-7(2,3)6-5(4-8)11-10-9-6/h1-3H3.
What are the key properties of 4-tert-butylthiadiazole-5-carbonitrile?
4-tert-butylthiadiazole-5-carbonitrile has a molecular weight of 167.24 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylthiadiazole-5-carbonitrile is sourced from PubChem (CID 12552716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).