3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile

C6H5N3OS — CID 11084263

IUPAC3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C6H5N3OS/c1-4(10)2-5-8-6(3-7)11-9-5/h2H2,1H3
InChIKeyCBYPTDZZPBRMOR-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.54
Rot. Bonds2

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

3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile (PubChem CID 11084263) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile
PubChem CID11084263
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(=O)Cc1nsc(C#N)n1
InChIInChI=1S/C6H5N3OS/c1-4(10)2-5-8-6(3-7)11-9-5/h2H2,1H3
InChIKeyCBYPTDZZPBRMOR-UHFFFAOYSA-N
XLogP0.54
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Amino-1,2,4-thiadiazol-3-yl)propan-2-one
CID 54775331
1-[3-(Trichloromethyl)-1,2,4-thiadiazol-5-yl]propan-2-one
CID 12955464
1-(3-Ethyl-1,2,4-thiadiazol-5-yl)propan-2-one
CID 20130490
1-(3-Methyl-1,2,4-thiadiazol-5-yl)butan-2-one
CID 65273589
1-(3-Methyl-1,2,4-thiadiazol-5-yl)ethanone
CID 82417976
1-[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 125501072
1-(5-Methyl-1,2,4-thiadiazol-3-yl)propan-1-one
CID 142391640
2-(3-Methyl-1,2,4-thiadiazol-5-yl)acetaldehyde
CID 174251242
1-(3-Methyl-1,2,4-thiadiazol-5-yl)-2-propanone
CID 12955462
3-(3,3-Dimethyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
CID 15359598
3-(2-Oxohexyl)-1,2,4-thiadiazole-5-carbonitrile
CID 15359601
3-(3-Methyl-2-oxobutyl)-1,2,4-thiadiazole-5-carbonitrile
CID 15359602

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile?
The IUPAC name of 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile (CID 11084263) is 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile.
What is the SMILES notation for 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile?
The canonical SMILES for 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile is CC(=O)Cc1nsc(C#N)n1.
What is the InChIKey of 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile?
The InChIKey is CBYPTDZZPBRMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c1-4(10)2-5-8-6(3-7)11-9-5/h2H2,1H3.
What are the key properties of 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile?
3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile has a molecular weight of 167.19 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-1,2,4-thiadiazole-5-carbonitrile is sourced from PubChem (CID 11084263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).