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

C19H17N5O3S — CID 86298317

IUPAC[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NCC1CN(c2ccc(-c3nc(-c4ccccc4)no3)cc2)C(=O)O1
InChIInChI=1S/C19H17N5O3S/c20-18(28)21-10-15-11-24(19(25)26-15)14-8-6-13(7-9-14)17-22-16(23-27-17)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H3,20,21,28)
InChIKeyJMJYTQLBDFVYOV-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.56
Rot. Bonds5

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

[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 86298317) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID86298317
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NCC1CN(c2ccc(-c3nc(-c4ccccc4)no3)cc2)C(=O)O1
InChIInChI=1S/C19H17N5O3S/c20-18(28)21-10-15-11-24(19(25)26-15)14-8-6-13(7-9-14)17-22-16(23-27-17)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H3,20,21,28)
InChIKeyJMJYTQLBDFVYOV-UHFFFAOYSA-N
XLogP2.56
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.56
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

[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920
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-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 142669217
[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
CID 87951002
[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 86297901
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629
[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 86297899
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 141073578
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]acetamide
CID 110632591
N-(oxolan-2-ylmethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829235

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea (CID 86298317) is [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea is NC(=S)NCC1CN(c2ccc(-c3nc(-c4ccccc4)no3)cc2)C(=O)O1.
What is the InChIKey of [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is JMJYTQLBDFVYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c20-18(28)21-10-15-11-24(19(25)26-15)14-8-6-13(7-9-14)17-22-16(23-27-17)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H3,20,21,28).
What are the key properties of [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea?
[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 395.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 86298317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).