3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile

C7H9BrN4S — CID 64624729

IUPAC3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nnc(Br)s1
InChIInChI=1S/C7H9BrN4S/c1-2-12(5-3-4-9)7-11-10-6(8)13-7/h2-3,5H2,1H3
InChIKeyZQKWRYNNRKINAI-UHFFFAOYSA-N
MW261.15 g/mol
LogP2.04
Rot. Bonds4

About 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile

3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile (PubChem CID 64624729) has the molecular formula C7H9BrN4S and a molecular weight of 261.15 g/mol. Its IUPAC name is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile
PubChem CID64624729
Molecular FormulaC7H9BrN4S
Molecular Weight261.15 g/mol
Exact Mass259.97
IUPAC Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nnc(Br)s1
InChIInChI=1S/C7H9BrN4S/c1-2-12(5-3-4-9)7-11-10-6(8)13-7/h2-3,5H2,1H3
InChIKeyZQKWRYNNRKINAI-UHFFFAOYSA-N
XLogP2.04
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]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-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile?
The IUPAC name of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile (CID 64624729) is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile?
The canonical SMILES for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile is CCN(CCC#N)c1nnc(Br)s1.
What is the InChIKey of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile?
The InChIKey is ZQKWRYNNRKINAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4S/c1-2-12(5-3-4-9)7-11-10-6(8)13-7/h2-3,5H2,1H3.
What are the key properties of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile?
3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile has a molecular weight of 261.15 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]propanenitrile is sourced from PubChem (CID 64624729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).