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

C6H10N4O2S — CID 137214341

IUPAC1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea
SMILESCNC(=S)NCCc1noc(=O)[nH]1
InChIInChI=1S/C6H10N4O2S/c1-7-5(13)8-3-2-4-9-6(11)12-10-4/h2-3H2,1H3,(H2,7,8,13)(H,9,10,11)
InChIKeyFBJSKUUUKONSKD-UHFFFAOYSA-N
MW202.24 g/mol
LogP-1.00
Rot. Bonds3

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

1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea (PubChem CID 137214341) has the molecular formula C6H10N4O2S and a molecular weight of 202.24 g/mol. Its IUPAC name is 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea
PubChem CID137214341
Molecular FormulaC6H10N4O2S
Molecular Weight202.24 g/mol
Exact Mass202.05
IUPAC Name1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea
SMILESCNC(=S)NCCc1noc(=O)[nH]1
InChIInChI=1S/C6H10N4O2S/c1-7-5(13)8-3-2-4-9-6(11)12-10-4/h2-3H2,1H3,(H2,7,8,13)(H,9,10,11)
InChIKeyFBJSKUUUKONSKD-UHFFFAOYSA-N
XLogP-1.00
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea
CID 137199034
1,2-dimethyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 137214336

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea (CID 137214341) is 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea is CNC(=S)NCCc1noc(=O)[nH]1.
What is the InChIKey of 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
The InChIKey is FBJSKUUUKONSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2S/c1-7-5(13)8-3-2-4-9-6(11)12-10-4/h2-3H2,1H3,(H2,7,8,13)(H,9,10,11).
What are the key properties of 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea?
1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea has a molecular weight of 202.24 g/mol, XLogP of -1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 137214341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).