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

C9H21N5OS — CID 144561719

IUPAC3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane
SMILESCC.CN(C)CCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C7H15N5OS.C2H6/c1-11(2)4-3-5-12(8)6-9-7(14)13-10-6;1-2/h3-5,8H2,1-2H3,(H,9,10,14);1-2H3
InChIKeyYAVSUIBPCAVHDI-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.39
Rot. Bonds5

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

3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane (PubChem CID 144561719) has the molecular formula C9H21N5OS and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane.

Molecular Properties

Compound Name3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane
PubChem CID144561719
Molecular FormulaC9H21N5OS
Molecular Weight247.37 g/mol
Exact Mass247.15
IUPAC Name3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane
SMILESCC.CN(C)CCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C7H15N5OS.C2H6/c1-11(2)4-3-5-12(8)6-9-7(14)13-10-6;1-2/h3-5,8H2,1-2H3,(H,9,10,14);1-2H3
InChIKeyYAVSUIBPCAVHDI-UHFFFAOYSA-N
XLogP1.39
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.39
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;ethane?
The IUPAC name of 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane (CID 144561719) is 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane.
What is the SMILES notation for 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane?
The canonical SMILES for 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane is CC.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;ethane?
The InChIKey is YAVSUIBPCAVHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5OS.C2H6/c1-11(2)4-3-5-12(8)6-9-7(14)13-10-6;1-2/h3-5,8H2,1-2H3,(H,9,10,14);1-2H3.
What are the key properties of 3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane?
3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane has a molecular weight of 247.37 g/mol, XLogP of 1.39, 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;ethane is sourced from PubChem (CID 144561719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).