1-ethyl-3-(1,2-oxazol-3-yl)thiourea

C6H9N3OS — CID 19686892

IUPAC1-ethyl-3-(1,2-oxazol-3-yl)thiourea
SMILESCCNC(=S)Nc1ccon1
InChIInChI=1S/C6H9N3OS/c1-2-7-6(11)8-5-3-4-10-9-5/h3-4H,2H2,1H3,(H2,7,8,9,11)
InChIKeyCYTCBNNZYYIZJM-UHFFFAOYSA-N
MW171.23 g/mol
LogP0.98
Rot. Bonds2

About 1-ethyl-3-(1,2-oxazol-3-yl)thiourea

1-ethyl-3-(1,2-oxazol-3-yl)thiourea (PubChem CID 19686892) has the molecular formula C6H9N3OS and a molecular weight of 171.23 g/mol. Its IUPAC name is 1-ethyl-3-(1,2-oxazol-3-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(1,2-oxazol-3-yl)thiourea
PubChem CID19686892
Molecular FormulaC6H9N3OS
Molecular Weight171.23 g/mol
Exact Mass171.05
IUPAC Name1-ethyl-3-(1,2-oxazol-3-yl)thiourea
SMILESCCNC(=S)Nc1ccon1
InChIInChI=1S/C6H9N3OS/c1-2-7-6(11)8-5-3-4-10-9-5/h3-4H,2H2,1H3,(H2,7,8,9,11)
InChIKeyCYTCBNNZYYIZJM-UHFFFAOYSA-N
XLogP0.98
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1,2-oxazol-3-yl)thiourea?
The IUPAC name of 1-ethyl-3-(1,2-oxazol-3-yl)thiourea (CID 19686892) is 1-ethyl-3-(1,2-oxazol-3-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(1,2-oxazol-3-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(1,2-oxazol-3-yl)thiourea is CCNC(=S)Nc1ccon1.
What is the InChIKey of 1-ethyl-3-(1,2-oxazol-3-yl)thiourea?
The InChIKey is CYTCBNNZYYIZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-2-7-6(11)8-5-3-4-10-9-5/h3-4H,2H2,1H3,(H2,7,8,9,11).
What are the key properties of 1-ethyl-3-(1,2-oxazol-3-yl)thiourea?
1-ethyl-3-(1,2-oxazol-3-yl)thiourea has a molecular weight of 171.23 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1,2-oxazol-3-yl)thiourea is sourced from PubChem (CID 19686892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).