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

C6H12N4OS — CID 90063531

IUPAC3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCC(C)CN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C6H12N4OS/c1-4(2)3-10(7)5-8-6(12)11-9-5/h4H,3,7H2,1-2H3,(H,8,9,12)
InChIKeyWTGQFGSSWZQLQO-UHFFFAOYSA-N
MW188.26 g/mol
LogP1.07
Rot. Bonds3

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

3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 90063531) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione
PubChem CID90063531
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCC(C)CN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C6H12N4OS/c1-4(2)3-10(7)5-8-6(12)11-9-5/h4H,3,7H2,1-2H3,(H,8,9,12)
InChIKeyWTGQFGSSWZQLQO-UHFFFAOYSA-N
XLogP1.07
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione (CID 90063531) is 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione is CC(C)CN(N)c1nc(=S)o[nH]1.
What is the InChIKey of 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is WTGQFGSSWZQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-4(2)3-10(7)5-8-6(12)11-9-5/h4H,3,7H2,1-2H3,(H,8,9,12).
What are the key properties of 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione?
3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 188.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 90063531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).