1,3-benzothiazole-4,5-diamine

C7H7N3S — CID 43451390

IUPAC1,3-benzothiazole-4,5-diamine
SMILESNc1ccc2scnc2c1N
InChIInChI=1S/C7H7N3S/c8-4-1-2-5-7(6(4)9)10-3-11-5/h1-3H,8-9H2
InChIKeyNOAVWRBHJBZYHD-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.46
Rot. Bonds

About 1,3-benzothiazole-4,5-diamine

1,3-benzothiazole-4,5-diamine (PubChem CID 43451390) has the molecular formula C7H7N3S and a molecular weight of 165.22 g/mol. Its IUPAC name is 1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name1,3-benzothiazole-4,5-diamine
PubChem CID43451390
Molecular FormulaC7H7N3S
Molecular Weight165.22 g/mol
Exact Mass165.04
IUPAC Name1,3-benzothiazole-4,5-diamine
SMILESNc1ccc2scnc2c1N
InChIInChI=1S/C7H7N3S/c8-4-1-2-5-7(6(4)9)10-3-11-5/h1-3H,8-9H2
InChIKeyNOAVWRBHJBZYHD-UHFFFAOYSA-N
XLogP1.46
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.46
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 1,3-benzothiazole-4,5-diamine?
The IUPAC name of 1,3-benzothiazole-4,5-diamine (CID 43451390) is 1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 1,3-benzothiazole-4,5-diamine is Nc1ccc2scnc2c1N.
What is the InChIKey of 1,3-benzothiazole-4,5-diamine?
The InChIKey is NOAVWRBHJBZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S/c8-4-1-2-5-7(6(4)9)10-3-11-5/h1-3H,8-9H2.
What are the key properties of 1,3-benzothiazole-4,5-diamine?
1,3-benzothiazole-4,5-diamine has a molecular weight of 165.22 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).