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

C7H13N3S — CID 68857792

IUPAC2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESNC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C7H13N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4,7,10H,1-3,8-9H2
InChIKeyVFIOUFFEUGMOTK-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.29
Rot. Bonds

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

2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 68857792) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
PubChem CID68857792
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESNC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C7H13N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4,7,10H,1-3,8-9H2
InChIKeyVFIOUFFEUGMOTK-UHFFFAOYSA-N
XLogP0.29
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (CID 68857792) is 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is NC1CCC2=C(C1)SC(N)N2.
What is the InChIKey of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is VFIOUFFEUGMOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4,7,10H,1-3,8-9H2.
What are the key properties of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 171.27 g/mol, XLogP of 0.29, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 68857792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).