4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine

C17H16BrN3S — CID 174737012

IUPAC4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N)n2)cc(C)c1Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3S/c1-10-7-12(15-9-22-17(19)21-15)8-11(2)16(10)20-14-5-3-13(18)4-6-14/h3-9,20H,1-2H3,(H2,19,21)
InChIKeyUZUDKWLMLUHFLL-UHFFFAOYSA-N
MW374.31 g/mol
LogP5.52
Rot. Bonds3

About 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine

4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine (PubChem CID 174737012) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine
PubChem CID174737012
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N)n2)cc(C)c1Nc1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3S/c1-10-7-12(15-9-22-17(19)21-15)8-11(2)16(10)20-14-5-3-13(18)4-6-14/h3-9,20H,1-2H3,(H2,19,21)
InChIKeyUZUDKWLMLUHFLL-UHFFFAOYSA-N
XLogP5.52
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine (CID 174737012) is 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine is Cc1cc(-c2csc(N)n2)cc(C)c1Nc1ccc(Br)cc1.
What is the InChIKey of 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine?
The InChIKey is UZUDKWLMLUHFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3S/c1-10-7-12(15-9-22-17(19)21-15)8-11(2)16(10)20-14-5-3-13(18)4-6-14/h3-9,20H,1-2H3,(H2,19,21).
What are the key properties of 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine?
4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine has a molecular weight of 374.31 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromoanilino)-3,5-dimethylphenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 174737012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).