4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine

C16H14BrN3S — CID 53387372

IUPAC4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCc1sc(Nc2ccc(N)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3S/c1-10-15(11-2-4-12(17)5-3-11)20-16(21-10)19-14-8-6-13(18)7-9-14/h2-9H,18H2,1H3,(H,19,20)
InChIKeyIHUMSQBJLRKNFQ-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.21
Rot. Bonds3

About 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine

4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 53387372) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID53387372
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCc1sc(Nc2ccc(N)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3S/c1-10-15(11-2-4-12(17)5-3-11)20-16(21-10)19-14-8-6-13(18)7-9-14/h2-9H,18H2,1H3,(H,19,20)
InChIKeyIHUMSQBJLRKNFQ-UHFFFAOYSA-N
XLogP5.21
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.21
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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Related Compounds

N-(4-bromophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126054464
4-N-[4-(furan-2-yl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 82059120
N-(3,5-dimethylphenyl)-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 53387374
4-methyl-1-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059125
4-(3,4-dichlorophenyl)-5-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 126050050
4-(4-chlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,3-thiazol-2-amine
CID 118713967
4-[[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]phenol
CID 93206365
2,4-bis(4-bromophenyl)-5-methyl-1,3-thiazole
CID 78907473
2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 2175811
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 87665805
2-(4-acetamidophenyl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 27990329
4-amino-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 119267039

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 53387372) is 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine is Cc1sc(Nc2ccc(N)cc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is IHUMSQBJLRKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c1-10-15(11-2-4-12(17)5-3-11)20-16(21-10)19-14-8-6-13(18)7-9-14/h2-9H,18H2,1H3,(H,19,20).
What are the key properties of 4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 360.28 g/mol, XLogP of 5.21, 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)-5-methyl-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 53387372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).