5-methyl-1,2-oxazole-3-carbothioamide

C5H6N2OS — CID 2799530

IUPAC5-methyl-1,2-oxazole-3-carbothioamide
SMILESCc1cc(C(N)=S)no1
InChIInChI=1S/C5H6N2OS/c1-3-2-4(5(6)9)7-8-3/h2H,1H3,(H2,6,9)
InChIKeyFACDYZJWOVXDHC-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.62
Rot. Bonds1

About 5-methyl-1,2-oxazole-3-carbothioamide

5-methyl-1,2-oxazole-3-carbothioamide (PubChem CID 2799530) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 5-methyl-1,2-oxazole-3-carbothioamide.

Molecular Properties

Compound Name5-methyl-1,2-oxazole-3-carbothioamide
PubChem CID2799530
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name5-methyl-1,2-oxazole-3-carbothioamide
SMILESCc1cc(C(N)=S)no1
InChIInChI=1S/C5H6N2OS/c1-3-2-4(5(6)9)7-8-3/h2H,1H3,(H2,6,9)
InChIKeyFACDYZJWOVXDHC-UHFFFAOYSA-N
XLogP0.62
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.62
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 5-methyl-1,2-oxazole-3-carbothioamide?
The IUPAC name of 5-methyl-1,2-oxazole-3-carbothioamide (CID 2799530) is 5-methyl-1,2-oxazole-3-carbothioamide.
What is the SMILES notation for 5-methyl-1,2-oxazole-3-carbothioamide?
The canonical SMILES for 5-methyl-1,2-oxazole-3-carbothioamide is Cc1cc(C(N)=S)no1.
What is the InChIKey of 5-methyl-1,2-oxazole-3-carbothioamide?
The InChIKey is FACDYZJWOVXDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-3-2-4(5(6)9)7-8-3/h2H,1H3,(H2,6,9).
What are the key properties of 5-methyl-1,2-oxazole-3-carbothioamide?
5-methyl-1,2-oxazole-3-carbothioamide has a molecular weight of 142.18 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2-oxazole-3-carbothioamide is sourced from PubChem (CID 2799530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).