5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol

C6H12N2OS — CID 88521779

IUPAC5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol
SMILESCCC1=NOC(CN)C1S
InChIInChI=1S/C6H12N2OS/c1-2-4-6(10)5(3-7)9-8-4/h5-6,10H,2-3,7H2,1H3
InChIKeyVOWKMIAVJVFLJK-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.41
Rot. Bonds2

About 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol

5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol (PubChem CID 88521779) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol.

Molecular Properties

Compound Name5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol
PubChem CID88521779
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Name5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol
SMILESCCC1=NOC(CN)C1S
InChIInChI=1S/C6H12N2OS/c1-2-4-6(10)5(3-7)9-8-4/h5-6,10H,2-3,7H2,1H3
InChIKeyVOWKMIAVJVFLJK-UHFFFAOYSA-N
XLogP0.41
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol?
The IUPAC name of 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol (CID 88521779) is 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol.
What is the SMILES notation for 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol?
The canonical SMILES for 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol is CCC1=NOC(CN)C1S.
What is the InChIKey of 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol?
The InChIKey is VOWKMIAVJVFLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS/c1-2-4-6(10)5(3-7)9-8-4/h5-6,10H,2-3,7H2,1H3.
What are the key properties of 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol?
5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol has a molecular weight of 160.24 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole-4-thiol is sourced from PubChem (CID 88521779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).