3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione

C7H9N3OS — CID 141175218

IUPAC3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione
SMILESC[C@@H]1C=C(c2nc(=S)o[nH]2)CN1
InChIInChI=1S/C7H9N3OS/c1-4-2-5(3-8-4)6-9-7(12)11-10-6/h2,4,8H,3H2,1H3,(H,9,10,12)/t4-/m1/s1
InChIKeyUCMSBKVLVIITOV-SCSAIBSYSA-N
MW183.24 g/mol
LogP1.11
Rot. Bonds1

About 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione

3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 141175218) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione
PubChem CID141175218
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione
SMILESC[C@@H]1C=C(c2nc(=S)o[nH]2)CN1
InChIInChI=1S/C7H9N3OS/c1-4-2-5(3-8-4)6-9-7(12)11-10-6/h2,4,8H,3H2,1H3,(H,9,10,12)/t4-/m1/s1
InChIKeyUCMSBKVLVIITOV-SCSAIBSYSA-N
XLogP1.11
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
CID 141175204
3-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2H-1,2,4-oxadiazole-5-thione
CID 141175216
3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-thiadiazole-5-thione
CID 141175219

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione (CID 141175218) is 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione is C[C@@H]1C=C(c2nc(=S)o[nH]2)CN1.
What is the InChIKey of 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is UCMSBKVLVIITOV-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-4-2-5(3-8-4)6-9-7(12)11-10-6/h2,4,8H,3H2,1H3,(H,9,10,12)/t4-/m1/s1.
What are the key properties of 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione?
3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 183.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 141175218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).