3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile

C8H12N4S — CID 65209709

IUPAC3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESCCN(CCC#N)c1nnc(C)s1
InChIInChI=1S/C8H12N4S/c1-3-12(6-4-5-9)8-11-10-7(2)13-8/h3-4,6H2,1-2H3
InChIKeyOKSRRSIGJMJKQJ-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.59
Rot. Bonds4

About 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile

3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (PubChem CID 65209709) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
PubChem CID65209709
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESCCN(CCC#N)c1nnc(C)s1
InChIInChI=1S/C8H12N4S/c1-3-12(6-4-5-9)8-11-10-7(2)13-8/h3-4,6H2,1-2H3
InChIKeyOKSRRSIGJMJKQJ-UHFFFAOYSA-N
XLogP1.59
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (CID 65209709) is 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is CCN(CCC#N)c1nnc(C)s1.
What is the InChIKey of 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The InChIKey is OKSRRSIGJMJKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-3-12(6-4-5-9)8-11-10-7(2)13-8/h3-4,6H2,1-2H3.
What are the key properties of 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile has a molecular weight of 196.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 65209709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).