4-(1,3-benzothiazol-2-ylmethyl)aniline

C14H12N2S — CID 3683919

IUPAC4-(1,3-benzothiazol-2-ylmethyl)aniline
SMILESNc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H12N2S/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2
InChIKeyGUUPKXREMJGASF-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.47
Rot. Bonds2

About 4-(1,3-benzothiazol-2-ylmethyl)aniline

4-(1,3-benzothiazol-2-ylmethyl)aniline (PubChem CID 3683919) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)aniline
PubChem CID3683919
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)aniline
SMILESNc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H12N2S/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2
InChIKeyGUUPKXREMJGASF-UHFFFAOYSA-N
XLogP3.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-benzothiazol-2-ylmethyl)aniline?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)aniline (CID 3683919) is 4-(1,3-benzothiazol-2-ylmethyl)aniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)aniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)aniline is Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)aniline?
The InChIKey is GUUPKXREMJGASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)aniline?
4-(1,3-benzothiazol-2-ylmethyl)aniline has a molecular weight of 240.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)aniline is sourced from PubChem (CID 3683919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).