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

C11H10BrN3S — CID 107791793

IUPAC3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC1CN=C(Nc2ccc(C#N)cc2Br)S1
InChIInChI=1S/C11H10BrN3S/c1-7-6-14-11(16-7)15-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyTYINGYWKTPNRJY-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.22
Rot. Bonds1

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

3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 107791793) has the molecular formula C11H10BrN3S and a molecular weight of 296.19 g/mol. Its IUPAC name is 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID107791793
Molecular FormulaC11H10BrN3S
Molecular Weight296.19 g/mol
Exact Mass294.98
IUPAC Name3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC1CN=C(Nc2ccc(C#N)cc2Br)S1
InChIInChI=1S/C11H10BrN3S/c1-7-6-14-11(16-7)15-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyTYINGYWKTPNRJY-UHFFFAOYSA-N
XLogP3.22
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107809173
3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 114001990
3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791789
3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 106285807
N-(4-bromo-2,3-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 107791746
N-(4-bromo-2-ethylphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 81289779
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
N-(4-chloro-2-methylphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2865536
3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 82797072
3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile
CID 107154266
2-(2-bromo-4-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 107791200
4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 107154583

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (CID 107791793) is 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is CC1CN=C(Nc2ccc(C#N)cc2Br)S1.
What is the InChIKey of 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is TYINGYWKTPNRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3S/c1-7-6-14-11(16-7)15-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 296.19 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 107791793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).