4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine

C17H17N3S — CID 82059186

IUPAC4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCc1ccc(-c2csc(Nc3ccc(N)cc3)n2)c(C)c1
InChIInChI=1S/C17H17N3S/c1-11-3-8-15(12(2)9-11)16-10-21-17(20-16)19-14-6-4-13(18)5-7-14/h3-10H,18H2,1-2H3,(H,19,20)
InChIKeySKWZSHPEYKIBKU-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.75
Rot. Bonds3

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

4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 82059186) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID82059186
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCc1ccc(-c2csc(Nc3ccc(N)cc3)n2)c(C)c1
InChIInChI=1S/C17H17N3S/c1-11-3-8-15(12(2)9-11)16-10-21-17(20-16)19-14-6-4-13(18)5-7-14/h3-10H,18H2,1-2H3,(H,19,20)
InChIKeySKWZSHPEYKIBKU-UHFFFAOYSA-N
XLogP4.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.75
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-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 82059186) is 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is Cc1ccc(-c2csc(Nc3ccc(N)cc3)n2)c(C)c1.
What is the InChIKey of 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is SKWZSHPEYKIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11-3-8-15(12(2)9-11)16-10-21-17(20-16)19-14-6-4-13(18)5-7-14/h3-10H,18H2,1-2H3,(H,19,20).
What are the key properties of 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 295.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 82059186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).