6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione

C17H14N4OS2 — CID 135894149

IUPAC6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=C(c2nc(-c3ccccc3)no2)C(c2ccsc2)NC(=S)N1
InChIInChI=1S/C17H14N4OS2/c1-10-13(14(19-17(23)18-10)12-7-8-24-9-12)16-20-15(21-22-16)11-5-3-2-4-6-11/h2-9,14H,1H3,(H2,18,19,23)
InChIKeyOVCRVJVPHUXDLI-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.75
Rot. Bonds3

About 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione

6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 135894149) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID135894149
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=C(c2nc(-c3ccccc3)no2)C(c2ccsc2)NC(=S)N1
InChIInChI=1S/C17H14N4OS2/c1-10-13(14(19-17(23)18-10)12-7-8-24-9-12)16-20-15(21-22-16)11-5-3-2-4-6-11/h2-9,14H,1H3,(H2,18,19,23)
InChIKeyOVCRVJVPHUXDLI-UHFFFAOYSA-N
XLogP3.75
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione (CID 135894149) is 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione is CC1=C(c2nc(-c3ccccc3)no2)C(c2ccsc2)NC(=S)N1.
What is the InChIKey of 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is OVCRVJVPHUXDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-10-13(14(19-17(23)18-10)12-7-8-24-9-12)16-20-15(21-22-16)11-5-3-2-4-6-11/h2-9,14H,1H3,(H2,18,19,23).
What are the key properties of 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione?
6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 354.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 135894149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).