1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione

C11H17N7OS — CID 58944418

IUPAC1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
SMILESCN(N)CCOCNc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H17N7OS/c1-17(12)5-6-19-8-13-9-3-2-4-10(7-9)18-11(20)14-15-16-18/h2-4,7,13H,5-6,8,12H2,1H3,(H,14,16,20)
InChIKeyVRAWXAURFVLYMH-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.52
Rot. Bonds7

About 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione

1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione (PubChem CID 58944418) has the molecular formula C11H17N7OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
PubChem CID58944418
Molecular FormulaC11H17N7OS
Molecular Weight295.37 g/mol
Exact Mass295.12
IUPAC Name1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
SMILESCN(N)CCOCNc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H17N7OS/c1-17(12)5-6-19-8-13-9-3-2-4-10(7-9)18-11(20)14-15-16-18/h2-4,7,13H,5-6,8,12H2,1H3,(H,14,16,20)
InChIKeyVRAWXAURFVLYMH-UHFFFAOYSA-N
XLogP0.52
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione (CID 58944418) is 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione is CN(N)CCOCNc1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
The InChIKey is VRAWXAURFVLYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7OS/c1-17(12)5-6-19-8-13-9-3-2-4-10(7-9)18-11(20)14-15-16-18/h2-4,7,13H,5-6,8,12H2,1H3,(H,14,16,20).
What are the key properties of 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione has a molecular weight of 295.37 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 58944418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).