4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline

C14H13N3S — CID 69071908

IUPAC4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cccc3nsnc23)cc1
InChIInChI=1S/C14H13N3S/c1-17(2)11-8-6-10(7-9-11)12-4-3-5-13-14(12)16-18-15-13/h3-9H,1-2H3
InChIKeyZCDQHECFLXETBV-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.42
Rot. Bonds2

About 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline

4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline (PubChem CID 69071908) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline
PubChem CID69071908
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cccc3nsnc23)cc1
InChIInChI=1S/C14H13N3S/c1-17(2)11-8-6-10(7-9-11)12-4-3-5-13-14(12)16-18-15-13/h3-9H,1-2H3
InChIKeyZCDQHECFLXETBV-UHFFFAOYSA-N
XLogP3.42
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline (CID 69071908) is 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2cccc3nsnc23)cc1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline?
The InChIKey is ZCDQHECFLXETBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-17(2)11-8-6-10(7-9-11)12-4-3-5-13-14(12)16-18-15-13/h3-9H,1-2H3.
What are the key properties of 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline?
4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline has a molecular weight of 255.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylaniline is sourced from PubChem (CID 69071908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).