3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile

C14H13N5S — CID 661530

IUPAC3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nnc(-c2ccccc2)s1
InChIInChI=1S/C14H13N5S/c15-8-4-10-19(11-5-9-16)14-18-17-13(20-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
InChIKeyKXRMGFQUAQHZBF-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.84
Rot. Bonds6

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

3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (PubChem CID 661530) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
PubChem CID661530
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nnc(-c2ccccc2)s1
InChIInChI=1S/C14H13N5S/c15-8-4-10-19(11-5-9-16)14-18-17-13(20-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
InChIKeyKXRMGFQUAQHZBF-UHFFFAOYSA-N
XLogP2.84
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (CID 661530) is 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is N#CCCN(CCC#N)c1nnc(-c2ccccc2)s1.
What is the InChIKey of 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The InChIKey is KXRMGFQUAQHZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c15-8-4-10-19(11-5-9-16)14-18-17-13(20-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2.
What are the key properties of 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile has a molecular weight of 283.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 661530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).