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

C5H11N5OS — CID 90063604

IUPAC3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione
SMILESNCCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C5H11N5OS/c6-2-1-3-10(7)4-8-5(12)11-9-4/h1-3,6-7H2,(H,8,9,12)
InChIKeyDZXLTMVUSCZLHW-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.24
Rot. Bonds4

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

3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 90063604) has the molecular formula C5H11N5OS and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione
PubChem CID90063604
Molecular FormulaC5H11N5OS
Molecular Weight189.24 g/mol
Exact Mass189.07
IUPAC Name3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione
SMILESNCCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C5H11N5OS/c6-2-1-3-10(7)4-8-5(12)11-9-4/h1-3,6-7H2,(H,8,9,12)
InChIKeyDZXLTMVUSCZLHW-UHFFFAOYSA-N
XLogP-0.24
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
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-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione (CID 90063604) is 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione is NCCCN(N)c1nc(=S)o[nH]1.
What is the InChIKey of 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is DZXLTMVUSCZLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N5OS/c6-2-1-3-10(7)4-8-5(12)11-9-4/h1-3,6-7H2,(H,8,9,12).
What are the key properties of 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 189.24 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 90063604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).