2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine

C7H11N3S — CID 19837219

IUPAC2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNC1=CCC2NC(N)SC2=C1
InChIInChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1,3,5,7,10H,2,8-9H2
InChIKeyPXJIHOGDTGXVCO-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.06
Rot. Bonds

About 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine

2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 19837219) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID19837219
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNC1=CCC2NC(N)SC2=C1
InChIInChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1,3,5,7,10H,2,8-9H2
InChIKeyPXJIHOGDTGXVCO-UHFFFAOYSA-N
XLogP0.06
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 19837219) is 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine is NC1=CCC2NC(N)SC2=C1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is PXJIHOGDTGXVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1,3,5,7,10H,2,8-9H2.
What are the key properties of 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine?
2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 169.25 g/mol, XLogP of 0.06, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 19837219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).