4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline

C18H14N4S — CID 102396363

IUPAC4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1
InChIInChI=1S/C18H14N4S/c19-13-5-1-11(2-6-13)15-9-10-16(18-17(15)21-23-22-18)12-3-7-14(20)8-4-12/h1-10H,19-20H2
InChIKeyJVODNHZESHSUJN-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.19
Rot. Bonds2

About 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline

4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline (PubChem CID 102396363) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline
PubChem CID102396363
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1
InChIInChI=1S/C18H14N4S/c19-13-5-1-11(2-6-13)15-9-10-16(18-17(15)21-23-22-18)12-3-7-14(20)8-4-12/h1-10H,19-20H2
InChIKeyJVODNHZESHSUJN-UHFFFAOYSA-N
XLogP4.19
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline?
The IUPAC name of 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline (CID 102396363) is 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline.
What is the SMILES notation for 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline?
The canonical SMILES for 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline is Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1.
What is the InChIKey of 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline?
The InChIKey is JVODNHZESHSUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c19-13-5-1-11(2-6-13)15-9-10-16(18-17(15)21-23-22-18)12-3-7-14(20)8-4-12/h1-10H,19-20H2.
What are the key properties of 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline?
4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline has a molecular weight of 318.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)-2,1,3-benzothiadiazol-7-yl]aniline is sourced from PubChem (CID 102396363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).