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

C7H15N5OS — CID 90063867

IUPAC3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCN(C)CCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C7H15N5OS/c1-11(2)4-3-5-12(8)6-9-7(14)13-10-6/h3-5,8H2,1-2H3,(H,9,10,14)
InChIKeyABHSZKJNCWOARH-UHFFFAOYSA-N
MW217.30 g/mol
LogP0.36
Rot. Bonds5

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

3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 90063867) has the molecular formula C7H15N5OS and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
PubChem CID90063867
Molecular FormulaC7H15N5OS
Molecular Weight217.30 g/mol
Exact Mass217.10
IUPAC Name3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCN(C)CCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C7H15N5OS/c1-11(2)4-3-5-12(8)6-9-7(14)13-10-6/h3-5,8H2,1-2H3,(H,9,10,14)
InChIKeyABHSZKJNCWOARH-UHFFFAOYSA-N
XLogP0.36
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 50.36
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-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione (CID 90063867) is 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione is CN(C)CCCN(N)c1nc(=S)o[nH]1.
What is the InChIKey of 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is ABHSZKJNCWOARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5OS/c1-11(2)4-3-5-12(8)6-9-7(14)13-10-6/h3-5,8H2,1-2H3,(H,9,10,14).
What are the key properties of 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 217.30 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 90063867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).