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

C14H14BrN3S — CID 82707659

IUPAC5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCc1nc(C)c(C(C)Nc2ccc(Br)cc2C#N)s1
InChIInChI=1S/C14H14BrN3S/c1-8-14(19-10(3)17-8)9(2)18-13-5-4-12(15)6-11(13)7-16/h4-6,9,18H,1-3H3
InChIKeyJDFQLXSUYBZRMH-UHFFFAOYSA-N
MW336.26 g/mol
LogP4.57
Rot. Bonds3

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

5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile (PubChem CID 82707659) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
PubChem CID82707659
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCc1nc(C)c(C(C)Nc2ccc(Br)cc2C#N)s1
InChIInChI=1S/C14H14BrN3S/c1-8-14(19-10(3)17-8)9(2)18-13-5-4-12(15)6-11(13)7-16/h4-6,9,18H,1-3H3
InChIKeyJDFQLXSUYBZRMH-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

3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63751601
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide
CID 82804641
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
4-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-iodoaniline
CID 107631525
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-iodo-2-methylaniline
CID 63752277
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
4-bromo-2,6-dichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63750764
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile (CID 82707659) is 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile is Cc1nc(C)c(C(C)Nc2ccc(Br)cc2C#N)s1.
What is the InChIKey of 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is JDFQLXSUYBZRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-8-14(19-10(3)17-8)9(2)18-13-5-4-12(15)6-11(13)7-16/h4-6,9,18H,1-3H3.
What are the key properties of 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile?
5-bromo-2-[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 5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 82707659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).