[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

C13H17N3O3S — CID 139799629

IUPAC[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCCOc1ccc(N2C[C@H](CNC(N)=S)OC2=O)cc1
InChIInChI=1S/C13H17N3O3S/c1-2-18-10-5-3-9(4-6-10)16-8-11(19-13(16)17)7-15-12(14)20/h3-6,11H,2,7-8H2,1H3,(H3,14,15,20)/t11-/m0/s1
InChIKeyTUQMZVUODFICEE-NSHDSACASA-N
MW295.36 g/mol
LogP1.24
Rot. Bonds5

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

[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 139799629) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID139799629
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCCOc1ccc(N2C[C@H](CNC(N)=S)OC2=O)cc1
InChIInChI=1S/C13H17N3O3S/c1-2-18-10-5-3-9(4-6-10)16-8-11(19-13(16)17)7-15-12(14)20/h3-6,11H,2,7-8H2,1H3,(H3,14,15,20)/t11-/m0/s1
InChIKeyTUQMZVUODFICEE-NSHDSACASA-N
XLogP1.24
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.24
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

[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920
[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 142669217
ethyl 2-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoacetate
CID 16921319
[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
CID 87951002
2-(4-methylphenoxy)-N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 16920637
ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 141073578
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920543
[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799526
N-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 16921393
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
5-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,3-dihydroindole-1-carboxylic acid
CID 91285612

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 139799629) is [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is CCOc1ccc(N2C[C@H](CNC(N)=S)OC2=O)cc1.
What is the InChIKey of [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is TUQMZVUODFICEE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-18-10-5-3-9(4-6-10)16-8-11(19-13(16)17)7-15-12(14)20/h3-6,11H,2,7-8H2,1H3,(H3,14,15,20)/t11-/m0/s1.
What are the key properties of [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 295.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 139799629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).