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

C11H12FN3O2S — CID 141073578

IUPAC[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NC[C@H]1CN(c2cccc(F)c2)C(=O)O1
InChIInChI=1S/C11H12FN3O2S/c12-7-2-1-3-8(4-7)15-6-9(17-11(15)16)5-14-10(13)18/h1-4,9H,5-6H2,(H3,13,14,18)/t9-/m0/s1
InChIKeyJJXCGJQAWOELRM-VIFPVBQESA-N
MW269.30 g/mol
LogP0.98
Rot. Bonds3

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

[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 141073578) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID141073578
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NC[C@H]1CN(c2cccc(F)c2)C(=O)O1
InChIInChI=1S/C11H12FN3O2S/c12-7-2-1-3-8(4-7)15-6-9(17-11(15)16)5-14-10(13)18/h1-4,9H,5-6H2,(H3,13,14,18)/t9-/m0/s1
InChIKeyJJXCGJQAWOELRM-VIFPVBQESA-N
XLogP0.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 110327642
1-[[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylurea
CID 110327677
2-chloro-N-[[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 110327680
N-[[3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3,4-dimethylbenzamide
CID 110327662
3-(3-fluorophenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 77164925
3-fluoro-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]benzamide
CID 16920440
N-[[(5S)-3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-fluorobenzamide
CID 40926357
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 20616657
3-fluoro-N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 16920742
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 141073578) is [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is NC(=S)NC[C@H]1CN(c2cccc(F)c2)C(=O)O1.
What is the InChIKey of [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is JJXCGJQAWOELRM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12FN3O2S/c12-7-2-1-3-8(4-7)15-6-9(17-11(15)16)5-14-10(13)18/h1-4,9H,5-6H2,(H3,13,14,18)/t9-/m0/s1.
What are the key properties of [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 269.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 141073578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).