3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione

C6H13N5OS — CID 90063879

IUPAC3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCN(C)CCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C6H13N5OS/c1-10(2)3-4-11(7)5-8-6(13)12-9-5/h3-4,7H2,1-2H3,(H,8,9,13)
InChIKeyPHMPGTBXEFJJTK-UHFFFAOYSA-N
MW203.27 g/mol
LogP-0.03
Rot. Bonds4

About 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione

3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 90063879) has the molecular formula C6H13N5OS and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione
PubChem CID90063879
Molecular FormulaC6H13N5OS
Molecular Weight203.27 g/mol
Exact Mass203.08
IUPAC Name3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCN(C)CCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C6H13N5OS/c1-10(2)3-4-11(7)5-8-6(13)12-9-5/h3-4,7H2,1-2H3,(H,8,9,13)
InChIKeyPHMPGTBXEFJJTK-UHFFFAOYSA-N
XLogP-0.03
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione (CID 90063879) is 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione is CN(C)CCN(N)c1nc(=S)o[nH]1.
What is the InChIKey of 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is PHMPGTBXEFJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5OS/c1-10(2)3-4-11(7)5-8-6(13)12-9-5/h3-4,7H2,1-2H3,(H,8,9,13).
What are the key properties of 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione?
3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 203.27 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 90063879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).