2-(3-aminophenyl)-1,3-benzothiazol-6-amine

C13H11N3S — CID 651082

IUPAC2-(3-aminophenyl)-1,3-benzothiazol-6-amine
SMILESNc1cccc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C13H11N3S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2
InChIKeyKYIGQQDOCAWDFB-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.13
Rot. Bonds1

About 2-(3-aminophenyl)-1,3-benzothiazol-6-amine

2-(3-aminophenyl)-1,3-benzothiazol-6-amine (PubChem CID 651082) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-aminophenyl)-1,3-benzothiazol-6-amine
PubChem CID651082
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name2-(3-aminophenyl)-1,3-benzothiazol-6-amine
SMILESNc1cccc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C13H11N3S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2
InChIKeyKYIGQQDOCAWDFB-UHFFFAOYSA-N
XLogP3.13
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-aminophenyl)-1,3-benzothiazol-6-amine (CID 651082) is 2-(3-aminophenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-aminophenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-aminophenyl)-1,3-benzothiazol-6-amine is Nc1cccc(-c2nc3ccc(N)cc3s2)c1.
What is the InChIKey of 2-(3-aminophenyl)-1,3-benzothiazol-6-amine?
The InChIKey is KYIGQQDOCAWDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2.
What are the key properties of 2-(3-aminophenyl)-1,3-benzothiazol-6-amine?
2-(3-aminophenyl)-1,3-benzothiazol-6-amine has a molecular weight of 241.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 651082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).