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

C5H10N4OS — CID 90063757

IUPAC3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCC(C)N(N)c1nc(=S)o[nH]1
InChIInChI=1S/C5H10N4OS/c1-3(2)9(6)4-7-5(11)10-8-4/h3H,6H2,1-2H3,(H,7,8,11)
InChIKeyPYQRRHBULDQRPV-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.82
Rot. Bonds2

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

3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 90063757) has the molecular formula C5H10N4OS and a molecular weight of 174.23 g/mol. Its IUPAC name is 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione
PubChem CID90063757
Molecular FormulaC5H10N4OS
Molecular Weight174.23 g/mol
Exact Mass174.06
IUPAC Name3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCC(C)N(N)c1nc(=S)o[nH]1
InChIInChI=1S/C5H10N4OS/c1-3(2)9(6)4-7-5(11)10-8-4/h3H,6H2,1-2H3,(H,7,8,11)
InChIKeyPYQRRHBULDQRPV-UHFFFAOYSA-N
XLogP0.82
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 50.82
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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Related Compounds

3-[amino(2-methylpropyl)amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063531
3-[amino(propyl)amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063583
3-[amino(3-aminopropyl)amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063604
3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063616
5-[Amino(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
CID 90063776
3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063867
3-[amino-[2-(dimethylamino)ethyl]amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063879
3-[amino(prop-2-ynyl)amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063922
3-[amino(ethyl)amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063944
3-[amino-[3-(dimethylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione;ethane
CID 144561719
N-[[amino(propan-2-yl)amino]-(hydroxyamino)methylidene]ethanethioamide
CID 144561814
(E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea
CID 144561833

Frequently Asked Questions

What is the IUPAC name of 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione (CID 90063757) is 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione is CC(C)N(N)c1nc(=S)o[nH]1.
What is the InChIKey of 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is PYQRRHBULDQRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4OS/c1-3(2)9(6)4-7-5(11)10-8-4/h3H,6H2,1-2H3,(H,7,8,11).
What are the key properties of 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione?
3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 174.23 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 90063757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).