1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea

C16H22N4O2S2 — CID 139799541

IUPAC1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
SMILESCNC(=S)NC[C@H]1CN(c2ccc(N3CCSCC3)cc2)C(=O)O1
InChIInChI=1S/C16H22N4O2S2/c1-17-15(23)18-10-14-11-20(16(21)22-14)13-4-2-12(3-5-13)19-6-8-24-9-7-19/h2-5,14H,6-11H2,1H3,(H2,17,18,23)/t14-/m0/s1
InChIKeyMRYHJMZWGBDKIQ-AWEZNQCLSA-N
MW366.51 g/mol
LogP1.66
Rot. Bonds4

About 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea

1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea (PubChem CID 139799541) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
PubChem CID139799541
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
SMILESCNC(=S)NC[C@H]1CN(c2ccc(N3CCSCC3)cc2)C(=O)O1
InChIInChI=1S/C16H22N4O2S2/c1-17-15(23)18-10-14-11-20(16(21)22-14)13-4-2-12(3-5-13)19-6-8-24-9-7-19/h2-5,14H,6-11H2,1H3,(H2,17,18,23)/t14-/m0/s1
InChIKeyMRYHJMZWGBDKIQ-AWEZNQCLSA-N
XLogP1.66
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
1-methyl-3-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiourea
CID 10291524
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140990
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 10320008
1-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21026239
2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22141036
N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 22140955
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-3-propylthiourea
CID 139799570

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea?
The IUPAC name of 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea (CID 139799541) is 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea?
The canonical SMILES for 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea is CNC(=S)NC[C@H]1CN(c2ccc(N3CCSCC3)cc2)C(=O)O1.
What is the InChIKey of 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea?
The InChIKey is MRYHJMZWGBDKIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-17-15(23)18-10-14-11-20(16(21)22-14)13-4-2-12(3-5-13)19-6-8-24-9-7-19/h2-5,14H,6-11H2,1H3,(H2,17,18,23)/t14-/m0/s1.
What are the key properties of 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea?
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea has a molecular weight of 366.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea is sourced from PubChem (CID 139799541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).