3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile

C8H9N3OS — CID 15359602

IUPAC3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(C)C(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C8H9N3OS/c1-5(2)6(12)3-7-10-8(4-9)13-11-7/h5H,3H2,1-2H3
InChIKeyUGYLPSAJNZANGD-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.18
Rot. Bonds3

About 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile

3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile (PubChem CID 15359602) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
PubChem CID15359602
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(C)C(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C8H9N3OS/c1-5(2)6(12)3-7-10-8(4-9)13-11-7/h5H,3H2,1-2H3
InChIKeyUGYLPSAJNZANGD-UHFFFAOYSA-N
XLogP1.18
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
The IUPAC name of 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile (CID 15359602) is 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile.
What is the SMILES notation for 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
The canonical SMILES for 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile is CC(C)C(=O)Cc1nsc(C#N)n1.
What is the InChIKey of 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
The InChIKey is UGYLPSAJNZANGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-5(2)6(12)3-7-10-8(4-9)13-11-7/h5H,3H2,1-2H3.
What are the key properties of 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile has a molecular weight of 195.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile is sourced from PubChem (CID 15359602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).