[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

C14H13F2N5O3S — CID 86297901

IUPAC[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCc1noc(-c2c(F)cc(N3CC(CNC(N)=S)OC3=O)cc2F)n1
InChIInChI=1S/C14H13F2N5O3S/c1-6-19-12(24-20-6)11-9(15)2-7(3-10(11)16)21-5-8(23-14(21)22)4-18-13(17)25/h2-3,8H,4-5H2,1H3,(H3,17,18,25)
InChIKeyIFJIBINAFKQOBY-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.48
Rot. Bonds4

About [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 86297901) has the molecular formula C14H13F2N5O3S and a molecular weight of 369.35 g/mol. Its IUPAC name is [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID86297901
Molecular FormulaC14H13F2N5O3S
Molecular Weight369.35 g/mol
Exact Mass369.07
IUPAC Name[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCc1noc(-c2c(F)cc(N3CC(CNC(N)=S)OC3=O)cc2F)n1
InChIInChI=1S/C14H13F2N5O3S/c1-6-19-12(24-20-6)11-9(15)2-7(3-10(11)16)21-5-8(23-14(21)22)4-18-13(17)25/h2-3,8H,4-5H2,1H3,(H3,17,18,25)
InChIKeyIFJIBINAFKQOBY-UHFFFAOYSA-N
XLogP1.48
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 86297899
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740964
N-[[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740720
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylurea
CID 86298107
N-[[3-[3,5-difluoro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86297896
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 141073578
[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
CID 86298317
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629
[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 20616657
[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799526

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 86297901) is [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is Cc1noc(-c2c(F)cc(N3CC(CNC(N)=S)OC3=O)cc2F)n1.
What is the InChIKey of [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is IFJIBINAFKQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O3S/c1-6-19-12(24-20-6)11-9(15)2-7(3-10(11)16)21-5-8(23-14(21)22)4-18-13(17)25/h2-3,8H,4-5H2,1H3,(H3,17,18,25).
What are the key properties of [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 369.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 86297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).