4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide

C15H13Br2N3S — CID 2877261

IUPAC4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide
SMILESBr.Nc1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C15H12BrN3S.BrH/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13;/h1-9H,17H2,(H,18,19);1H
InChIKeyKNQMTIAHXHXGSO-UHFFFAOYSA-N
MW427.17 g/mol
LogP5.48
Rot. Bonds3

About 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide

4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide (PubChem CID 2877261) has the molecular formula C15H13Br2N3S and a molecular weight of 427.17 g/mol. Its IUPAC name is 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide.

Molecular Properties

Compound Name4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide
PubChem CID2877261
Molecular FormulaC15H13Br2N3S
Molecular Weight427.17 g/mol
Exact Mass424.92
IUPAC Name4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide
SMILESBr.Nc1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C15H12BrN3S.BrH/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13;/h1-9H,17H2,(H,18,19);1H
InChIKeyKNQMTIAHXHXGSO-UHFFFAOYSA-N
XLogP5.48
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.17
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide?
The IUPAC name of 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide (CID 2877261) is 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide.
What is the SMILES notation for 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide?
The canonical SMILES for 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide is Br.Nc1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide?
The InChIKey is KNQMTIAHXHXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S.BrH/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13;/h1-9H,17H2,(H,18,19);1H.
What are the key properties of 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide?
4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide has a molecular weight of 427.17 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine;hydrobromide is sourced from PubChem (CID 2877261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).