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

C7H11N3S — CID 10329721

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)CC(N)CC2
InChIInChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
InChIKeyDRRYZHHKWSHHFT-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.54
Rot. Bonds

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

4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 10329721) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID10329721
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)CC(N)CC2
InChIInChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
InChIKeyDRRYZHHKWSHHFT-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 10329721) is 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is Nc1nc2c(s1)CC(N)CC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is DRRYZHHKWSHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10).
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 169.25 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 10329721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).