3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile

C14H16N4S — CID 133485612

IUPAC3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nc(-c2ccccc2)ns1
InChIInChI=1S/C14H16N4S/c1-3-18(10-11(2)9-15)14-16-13(17-19-14)12-7-5-4-6-8-12/h4-8,11H,3,10H2,1-2H3
InChIKeyCWGLYJCGEQQRSQ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.19
Rot. Bonds5

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

3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile (PubChem CID 133485612) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile
PubChem CID133485612
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nc(-c2ccccc2)ns1
InChIInChI=1S/C14H16N4S/c1-3-18(10-11(2)9-15)14-16-13(17-19-14)12-7-5-4-6-8-12/h4-8,11H,3,10H2,1-2H3
InChIKeyCWGLYJCGEQQRSQ-UHFFFAOYSA-N
XLogP3.19
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile (CID 133485612) is 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1nc(-c2ccccc2)ns1.
What is the InChIKey of 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile?
The InChIKey is CWGLYJCGEQQRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-3-18(10-11(2)9-15)14-16-13(17-19-14)12-7-5-4-6-8-12/h4-8,11H,3,10H2,1-2H3.
What are the key properties of 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile?
3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile has a molecular weight of 272.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 133485612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).