5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine

C7H11N3S — CID 90958585

IUPAC5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine
SMILESNC1(N)CCc2ncsc2C1
InChIInChI=1S/C7H11N3S/c8-7(9)2-1-5-6(3-7)11-4-10-5/h4H,1-3,8-9H2
InChIKeyHVAZTMDZSZBEEZ-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.25
Rot. Bonds

About 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine

5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine (PubChem CID 90958585) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine.

Molecular Properties

Compound Name5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine
PubChem CID90958585
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine
SMILESNC1(N)CCc2ncsc2C1
InChIInChI=1S/C7H11N3S/c8-7(9)2-1-5-6(3-7)11-4-10-5/h4H,1-3,8-9H2
InChIKeyHVAZTMDZSZBEEZ-UHFFFAOYSA-N
XLogP0.25
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine?
The IUPAC name of 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine (CID 90958585) is 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine.
What is the SMILES notation for 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine?
The canonical SMILES for 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine is NC1(N)CCc2ncsc2C1.
What is the InChIKey of 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine?
The InChIKey is HVAZTMDZSZBEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-7(9)2-1-5-6(3-7)11-4-10-5/h4H,1-3,8-9H2.
What are the key properties of 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine?
5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine has a molecular weight of 169.25 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydro-4H-1,3-benzothiazole-6,6-diamine is sourced from PubChem (CID 90958585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).