3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline

C14H14N2S — CID 116998933

IUPAC3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline
SMILESNc1cccc(-c2ccc3c(c2)SCCN3)c1
InChIInChI=1S/C14H14N2S/c15-12-3-1-2-10(8-12)11-4-5-13-14(9-11)17-7-6-16-13/h1-5,8-9,16H,6-7,15H2
InChIKeyJNTQPGUEVQXATE-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.45
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline

3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline (PubChem CID 116998933) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline
PubChem CID116998933
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline
SMILESNc1cccc(-c2ccc3c(c2)SCCN3)c1
InChIInChI=1S/C14H14N2S/c15-12-3-1-2-10(8-12)11-4-5-13-14(9-11)17-7-6-16-13/h1-5,8-9,16H,6-7,15H2
InChIKeyJNTQPGUEVQXATE-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline?
The IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline (CID 116998933) is 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline?
The canonical SMILES for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline is Nc1cccc(-c2ccc3c(c2)SCCN3)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline?
The InChIKey is JNTQPGUEVQXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c15-12-3-1-2-10(8-12)11-4-5-13-14(9-11)17-7-6-16-13/h1-5,8-9,16H,6-7,15H2.
What are the key properties of 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline?
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline has a molecular weight of 242.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)aniline is sourced from PubChem (CID 116998933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).