[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea

C16H16N4O2S — CID 85054920

IUPAC[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NCC1CN(c2ccc(-c3ccncc3)cc2)C(=O)O1
InChIInChI=1S/C16H16N4O2S/c17-15(23)19-9-14-10-20(16(21)22-14)13-3-1-11(2-4-13)12-5-7-18-8-6-12/h1-8,14H,9-10H2,(H3,17,19,23)
InChIKeyOBRNGIHZWMXEQJ-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.91
Rot. Bonds4

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

[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 85054920) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID85054920
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
SMILESNC(=S)NCC1CN(c2ccc(-c3ccncc3)cc2)C(=O)O1
InChIInChI=1S/C16H16N4O2S/c17-15(23)19-9-14-10-20(16(21)22-14)13-3-1-11(2-4-13)12-5-7-18-8-6-12/h1-8,14H,9-10H2,(H3,17,19,23)
InChIKeyOBRNGIHZWMXEQJ-UHFFFAOYSA-N
XLogP1.91
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea (CID 85054920) is [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea is NC(=S)NCC1CN(c2ccc(-c3ccncc3)cc2)C(=O)O1.
What is the InChIKey of [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is OBRNGIHZWMXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-15(23)19-9-14-10-20(16(21)22-14)13-3-1-11(2-4-13)12-5-7-18-8-6-12/h1-8,14H,9-10H2,(H3,17,19,23).
What are the key properties of [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea?
[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 328.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 85054920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).