3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile

C13H12BrN3S — CID 102816384

IUPAC3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCc1csc(CCNc2cc(Br)cc(C#N)c2)n1
InChIInChI=1S/C13H12BrN3S/c1-9-8-18-13(17-9)2-3-16-12-5-10(7-15)4-11(14)6-12/h4-6,8,16H,2-3H2,1H3
InChIKeyKUNYLMKTOXDRQG-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile

3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile (PubChem CID 102816384) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
PubChem CID102816384
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCc1csc(CCNc2cc(Br)cc(C#N)c2)n1
InChIInChI=1S/C13H12BrN3S/c1-9-8-18-13(17-9)2-3-16-12-5-10(7-15)4-11(14)6-12/h4-6,8,16H,2-3H2,1H3
InChIKeyKUNYLMKTOXDRQG-UHFFFAOYSA-N
XLogP3.74
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-5-amine
CID 82538991
5-bromo-3-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 79717686
3-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyrazine-2-carbonitrile
CID 62866188
3-bromo-5-(but-3-enylamino)benzonitrile
CID 102817312
2,4,6-trimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82121506
3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
CID 102817475
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 94280499
2-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridin-4-amine
CID 103756472
4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 66112510
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 63000811

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile (CID 102816384) is 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile is Cc1csc(CCNc2cc(Br)cc(C#N)c2)n1.
What is the InChIKey of 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The InChIKey is KUNYLMKTOXDRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-9-8-18-13(17-9)2-3-16-12-5-10(7-15)4-11(14)6-12/h4-6,8,16H,2-3H2,1H3.
What are the key properties of 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile has a molecular weight of 322.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 102816384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).