1,2-oxazole-5-carbothioamide

C4H4N2OS — CID 2799515

IUPAC1,2-oxazole-5-carbothioamide
SMILESNC(=S)c1ccno1
InChIInChI=1S/C4H4N2OS/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)
InChIKeyCEDRGDFENMZKCQ-UHFFFAOYSA-N
MW128.16 g/mol
LogP0.31
Rot. Bonds1

About 1,2-oxazole-5-carbothioamide

1,2-oxazole-5-carbothioamide (PubChem CID 2799515) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is 1,2-oxazole-5-carbothioamide.

Molecular Properties

Compound Name1,2-oxazole-5-carbothioamide
PubChem CID2799515
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name1,2-oxazole-5-carbothioamide
SMILESNC(=S)c1ccno1
InChIInChI=1S/C4H4N2OS/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)
InChIKeyCEDRGDFENMZKCQ-UHFFFAOYSA-N
XLogP0.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
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 1,2-oxazole-5-carbothioamide?
The IUPAC name of 1,2-oxazole-5-carbothioamide (CID 2799515) is 1,2-oxazole-5-carbothioamide.
What is the SMILES notation for 1,2-oxazole-5-carbothioamide?
The canonical SMILES for 1,2-oxazole-5-carbothioamide is NC(=S)c1ccno1.
What is the InChIKey of 1,2-oxazole-5-carbothioamide?
The InChIKey is CEDRGDFENMZKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8).
What are the key properties of 1,2-oxazole-5-carbothioamide?
1,2-oxazole-5-carbothioamide has a molecular weight of 128.16 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole-5-carbothioamide is sourced from PubChem (CID 2799515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).