3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile

C6H7N3S — CID 82416843

IUPAC3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(C)c1nsc(C#N)n1
InChIInChI=1S/C6H7N3S/c1-4(2)6-8-5(3-7)10-9-6/h4H,1-2H3
InChIKeyFVUIMCWWQSUBQM-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.53
Rot. Bonds1

About 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile

3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile (PubChem CID 82416843) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile
PubChem CID82416843
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Name3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile
SMILESCC(C)c1nsc(C#N)n1
InChIInChI=1S/C6H7N3S/c1-4(2)6-8-5(3-7)10-9-6/h4H,1-2H3
InChIKeyFVUIMCWWQSUBQM-UHFFFAOYSA-N
XLogP1.53
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile?
The IUPAC name of 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile (CID 82416843) is 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile?
The canonical SMILES for 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile is CC(C)c1nsc(C#N)n1.
What is the InChIKey of 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile?
The InChIKey is FVUIMCWWQSUBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c1-4(2)6-8-5(3-7)10-9-6/h4H,1-2H3.
What are the key properties of 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile?
3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile has a molecular weight of 153.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2,4-thiadiazole-5-carbonitrile is sourced from PubChem (CID 82416843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).