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

C14H14BrN3S — CID 63752283

IUPAC3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCc1nc(C)c(C(C)Nc2ccc(C#N)cc2Br)s1
InChIInChI=1S/C14H14BrN3S/c1-8-14(19-10(3)17-8)9(2)18-13-5-4-11(7-16)6-12(13)15/h4-6,9,18H,1-3H3
InChIKeyGSAJPVNHJZZQEP-UHFFFAOYSA-N
MW336.26 g/mol
LogP4.57
Rot. Bonds3

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

3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile (PubChem CID 63752283) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
PubChem CID63752283
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCc1nc(C)c(C(C)Nc2ccc(C#N)cc2Br)s1
InChIInChI=1S/C14H14BrN3S/c1-8-14(19-10(3)17-8)9(2)18-13-5-4-11(7-16)6-12(13)15/h4-6,9,18H,1-3H3
InChIKeyGSAJPVNHJZZQEP-UHFFFAOYSA-N
XLogP4.57
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82707659
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide
CID 82804641
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65192078
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63751601
4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline
CID 107631525
3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile
CID 102664197
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-iodo-2-methylaniline
CID 63752277
2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089
3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 82797072
3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 114168086
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile (CID 63752283) is 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile is Cc1nc(C)c(C(C)Nc2ccc(C#N)cc2Br)s1.
What is the InChIKey of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is GSAJPVNHJZZQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-8-14(19-10(3)17-8)9(2)18-13-5-4-11(7-16)6-12(13)15/h4-6,9,18H,1-3H3.
What are the key properties of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile has a molecular weight of 336.26 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 63752283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).