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

C9H11N5S — CID 652556

IUPAC3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESCc1nnc(N(CCC#N)CCC#N)s1
InChIInChI=1S/C9H11N5S/c1-8-12-13-9(15-8)14(6-2-4-10)7-3-5-11/h2-3,6-7H2,1H3
InChIKeyBXWSDDLEGCHFGX-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.48
Rot. Bonds5

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

3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (PubChem CID 652556) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
PubChem CID652556
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESCc1nnc(N(CCC#N)CCC#N)s1
InChIInChI=1S/C9H11N5S/c1-8-12-13-9(15-8)14(6-2-4-10)7-3-5-11/h2-3,6-7H2,1H3
InChIKeyBXWSDDLEGCHFGX-UHFFFAOYSA-N
XLogP1.48
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (CID 652556) is 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is Cc1nnc(N(CCC#N)CCC#N)s1.
What is the InChIKey of 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The InChIKey is BXWSDDLEGCHFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-8-12-13-9(15-8)14(6-2-4-10)7-3-5-11/h2-3,6-7H2,1H3.
What are the key properties of 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile has a molecular weight of 221.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 652556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).