4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine

C7H14N4S — CID 175951752

IUPAC4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine
SMILESNC1CCC2=C(C1)SC(N)(N)N2
InChIInChI=1S/C7H14N4S/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h4,11H,1-3,8-10H2
InChIKeyUJAKVFXZJXUCFW-UHFFFAOYSA-N
MW186.28 g/mol
LogP-0.43
Rot. Bonds

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

4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine (PubChem CID 175951752) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine
PubChem CID175951752
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine
SMILESNC1CCC2=C(C1)SC(N)(N)N2
InChIInChI=1S/C7H14N4S/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h4,11H,1-3,8-10H2
InChIKeyUJAKVFXZJXUCFW-UHFFFAOYSA-N
XLogP-0.43
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine?
The IUPAC name of 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine (CID 175951752) is 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine?
The canonical SMILES for 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine is NC1CCC2=C(C1)SC(N)(N)N2.
What is the InChIKey of 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine?
The InChIKey is UJAKVFXZJXUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h4,11H,1-3,8-10H2.
What are the key properties of 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine?
4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine has a molecular weight of 186.28 g/mol, XLogP of -0.43, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2,6-triamine is sourced from PubChem (CID 175951752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).