3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione

C15H14FN5OS — CID 139228039

IUPAC3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1cc(C)nc(NCn2nc(-c3ccc(F)cc3)oc2=S)n1
InChIInChI=1S/C15H14FN5OS/c1-9-7-10(2)19-14(18-9)17-8-21-15(23)22-13(20-21)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,17,18,19)
InChIKeyBKWDPTYQDADZHT-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.49
Rot. Bonds4

About 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione

3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 139228039) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
PubChem CID139228039
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1cc(C)nc(NCn2nc(-c3ccc(F)cc3)oc2=S)n1
InChIInChI=1S/C15H14FN5OS/c1-9-7-10(2)19-14(18-9)17-8-21-15(23)22-13(20-21)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,17,18,19)
InChIKeyBKWDPTYQDADZHT-UHFFFAOYSA-N
XLogP3.49
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
CID 139228041
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
2-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 139027512
N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione
CID 1035074
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
N-(4,6-dimethylpyrimidin-2-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051596
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-(propylcarbamoyl)acetamide
CID 27040137
N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 102536508
N-(4-fluoro-2-methylphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9426253

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione (CID 139228039) is 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione is Cc1cc(C)nc(NCn2nc(-c3ccc(F)cc3)oc2=S)n1.
What is the InChIKey of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is BKWDPTYQDADZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS/c1-9-7-10(2)19-14(18-9)17-8-21-15(23)22-13(20-21)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 331.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139228039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).