6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C9H13N3S — CID 163809537

IUPAC6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESC=CNC1CCc2nc(N)sc2C1
InChIInChI=1S/C9H13N3S/c1-2-11-6-3-4-7-8(5-6)13-9(10)12-7/h2,6,11H,1,3-5H2,(H2,10,12)
InChIKeyNMALKBNEZRJAOW-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.32
Rot. Bonds2

About 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 163809537) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID163809537
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESC=CNC1CCc2nc(N)sc2C1
InChIInChI=1S/C9H13N3S/c1-2-11-6-3-4-7-8(5-6)13-9(10)12-7/h2,6,11H,1,3-5H2,(H2,10,12)
InChIKeyNMALKBNEZRJAOW-UHFFFAOYSA-N
XLogP1.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 163809537) is 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is C=CNC1CCc2nc(N)sc2C1.
What is the InChIKey of 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is NMALKBNEZRJAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-2-11-6-3-4-7-8(5-6)13-9(10)12-7/h2,6,11H,1,3-5H2,(H2,10,12).
What are the key properties of 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 195.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 163809537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).