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

C12H10BrN3S — CID 82797072

IUPAC3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2Br)sc1C
InChIInChI=1S/C12H10BrN3S/c1-7-8(2)17-12(15-7)16-11-4-3-9(6-14)5-10(11)13/h3-5H,1-2H3,(H,15,16)
InChIKeyPSUIAFHZKALZPL-UHFFFAOYSA-N
MW308.20 g/mol
LogP4.14
Rot. Bonds2

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

3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 82797072) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID82797072
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2Br)sc1C
InChIInChI=1S/C12H10BrN3S/c1-7-8(2)17-12(15-7)16-11-4-3-9(6-14)5-10(11)13/h3-5H,1-2H3,(H,15,16)
InChIKeyPSUIAFHZKALZPL-UHFFFAOYSA-N
XLogP4.14
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-amino-1,3-thiazol-2-yl)amino]-3-bromobenzonitrile
CID 107787200
3-bromo-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 82797410
3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-3-methylbenzonitrile
CID 54954001
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
CID 107787232
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283
3-bromo-4-[(6-methyl-3-pyridinyl)amino]benzonitrile
CID 82798416
3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795234
2-(2-bromo-4-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 107791200
3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791793
4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 82797072) is 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1nc(Nc2ccc(C#N)cc2Br)sc1C.
What is the InChIKey of 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is PSUIAFHZKALZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c1-7-8(2)17-12(15-7)16-11-4-3-9(6-14)5-10(11)13/h3-5H,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile?
3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 308.20 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 82797072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).