3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile

C13H11BrN4S — CID 3732790

IUPAC3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H11BrN4S/c14-10-3-4-11-12(9-10)19-13(17-11)18(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8H2
InChIKeyPGBMFOFYWUDSGM-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.69
Rot. Bonds5

About 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile

3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile (PubChem CID 3732790) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
PubChem CID3732790
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H11BrN4S/c14-10-3-4-11-12(9-10)19-13(17-11)18(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8H2
InChIKeyPGBMFOFYWUDSGM-UHFFFAOYSA-N
XLogP3.69
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923348
2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
CID 63231234
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
CID 44941540
N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide
CID 44941441
N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine
CID 21063466
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999152
(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
CID 137368415
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 43959537
6-bromo-N-methyl-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 171329025
3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
CID 107081827

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile (CID 3732790) is 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1nc2ccc(Br)cc2s1.
What is the InChIKey of 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is PGBMFOFYWUDSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-10-3-4-11-12(9-10)19-13(17-11)18(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8H2.
What are the key properties of 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile?
3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 335.23 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 3732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).