3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile

C13H17BrN4S — CID 107082308

IUPAC3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)c1nc2sccn2c1CBr
InChIInChI=1S/C13H17BrN4S/c1-10(2)9-17(5-3-4-15)12-11(8-14)18-6-7-19-13(18)16-12/h6-7,10H,3,5,8-9H2,1-2H3
InChIKeyLABHGNKFWAIVFB-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.67
Rot. Bonds6

About 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile

3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 107082308) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile
PubChem CID107082308
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)c1nc2sccn2c1CBr
InChIInChI=1S/C13H17BrN4S/c1-10(2)9-17(5-3-4-15)12-11(8-14)18-6-7-19-13(18)16-12/h6-7,10H,3,5,8-9H2,1-2H3
InChIKeyLABHGNKFWAIVFB-UHFFFAOYSA-N
XLogP3.67
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-N,N-bis(2-methylpropyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 107080878
2-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(cyanomethyl)amino]acetonitrile
CID 107079203
5-(bromomethyl)-N-methyl-N-(3-methylbutyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 107081163
3-[[5-(hydroxymethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285602
[6-[bis(3-methylbutyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]methanol
CID 107870420
5-(bromomethyl)-N-methyl-N-pentan-2-ylimidazo[2,1-b][1,3]thiazol-6-amine
CID 107080468
5-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 107082047
[6-[methyl(3-methylbutyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]methanol
CID 61428785
5-(2-aminopropyl)-N-(2-methylpropyl)-N-propan-2-ylimidazo[2,1-b][1,3]thiazol-6-amine
CID 63815676
5-[(2-methylpropylamino)methyl]-N,N-dipropylimidazo[2,1-b][1,3]thiazol-6-amine
CID 63059082
5-(bromomethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 107083765
5-(bromomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazol-6-amine
CID 107083113

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile (CID 107082308) is 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)c1nc2sccn2c1CBr.
What is the InChIKey of 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is LABHGNKFWAIVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-10(2)9-17(5-3-4-15)12-11(8-14)18-6-7-19-13(18)16-12/h6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile?
3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 341.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 107082308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).