1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea

C5H9N5O2S — CID 137199034

IUPAC1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea
SMILESNNC(=S)NCCc1noc(=O)[nH]1
InChIInChI=1S/C5H9N5O2S/c6-9-4(13)7-2-1-3-8-5(11)12-10-3/h1-2,6H2,(H2,7,9,13)(H,8,10,11)
InChIKeyVBIIMKRRLVHYCN-UHFFFAOYSA-N
MW203.23 g/mol
LogP-1.76
Rot. Bonds3

About 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea

1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea (PubChem CID 137199034) has the molecular formula C5H9N5O2S and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea
PubChem CID137199034
Molecular FormulaC5H9N5O2S
Molecular Weight203.23 g/mol
Exact Mass203.05
IUPAC Name1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea
SMILESNNC(=S)NCCc1noc(=O)[nH]1
InChIInChI=1S/C5H9N5O2S/c6-9-4(13)7-2-1-3-8-5(11)12-10-3/h1-2,6H2,(H2,7,9,13)(H,8,10,11)
InChIKeyVBIIMKRRLVHYCN-UHFFFAOYSA-N
XLogP-1.76
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
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 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
The IUPAC name of 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea (CID 137199034) is 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea is NNC(=S)NCCc1noc(=O)[nH]1.
What is the InChIKey of 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
The InChIKey is VBIIMKRRLVHYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O2S/c6-9-4(13)7-2-1-3-8-5(11)12-10-3/h1-2,6H2,(H2,7,9,13)(H,8,10,11).
What are the key properties of 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea has a molecular weight of 203.23 g/mol, XLogP of -1.76, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 137199034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).