5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide

C6H8N2O2S — CID 13124960

IUPAC5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide
SMILESCSCc1cc(C(N)=O)no1
InChIInChI=1S/C6H8N2O2S/c1-11-3-4-2-5(6(7)9)8-10-4/h2H,3H2,1H3,(H2,7,9)
InChIKeyNHGDGTBPTCFUHT-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.64
Rot. Bonds3

About 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide

5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 13124960) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID13124960
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide
SMILESCSCc1cc(C(N)=O)no1
InChIInChI=1S/C6H8N2O2S/c1-11-3-4-2-5(6(7)9)8-10-4/h2H,3H2,1H3,(H2,7,9)
InChIKeyNHGDGTBPTCFUHT-UHFFFAOYSA-N
XLogP0.64
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide (CID 13124960) is 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide is CSCc1cc(C(N)=O)no1.
What is the InChIKey of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is NHGDGTBPTCFUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-11-3-4-2-5(6(7)9)8-10-4/h2H,3H2,1H3,(H2,7,9).
What are the key properties of 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide?
5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 172.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 13124960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).