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

C9H11N3OS — CID 15359598

IUPAC3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(C)(C)C(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C9H11N3OS/c1-9(2,3)6(13)4-7-11-8(5-10)14-12-7/h4H2,1-3H3
InChIKeyKHIXJRMYZZMPAQ-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.57
Rot. Bonds2

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

3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile (PubChem CID 15359598) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
PubChem CID15359598
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(C)(C)C(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C9H11N3OS/c1-9(2,3)6(13)4-7-11-8(5-10)14-12-7/h4H2,1-3H3
InChIKeyKHIXJRMYZZMPAQ-UHFFFAOYSA-N
XLogP1.57
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile (CID 15359598) is 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile is CC(C)(C)C(=O)Cc1nsc(C#N)n1.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
The InChIKey is KHIXJRMYZZMPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-9(2,3)6(13)4-7-11-8(5-10)14-12-7/h4H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile?
3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile is sourced from PubChem (CID 15359598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).