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

C16H21FN4O2S2 — CID 21187491

IUPAC1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H21FN4O2S2/c1-18-15(24)19-9-12-10-21(16(22)23-12)11-2-3-14(13(17)8-11)20-4-6-25-7-5-20/h2-3,8,12H,4-7,9-10H2,1H3,(H2,18,19,24)
InChIKeyOKSIREUZSXUHKR-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.80
Rot. Bonds4

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

1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (PubChem CID 21187491) has the molecular formula C16H21FN4O2S2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
PubChem CID21187491
Molecular FormulaC16H21FN4O2S2
Molecular Weight384.50 g/mol
Exact Mass384.11
IUPAC Name1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H21FN4O2S2/c1-18-15(24)19-9-12-10-21(16(22)23-12)11-2-3-14(13(17)8-11)20-4-6-25-7-5-20/h2-3,8,12H,4-7,9-10H2,1H3,(H2,18,19,24)
InChIKeyOKSIREUZSXUHKR-UHFFFAOYSA-N
XLogP1.80
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.80
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'}

Analyze 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea with MolForge

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Related Compounds

1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87892882
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The IUPAC name of 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (CID 21187491) is 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.
What is the SMILES notation for 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The canonical SMILES for 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is CNC(=S)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1.
What is the InChIKey of 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The InChIKey is OKSIREUZSXUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S2/c1-18-15(24)19-9-12-10-21(16(22)23-12)11-2-3-14(13(17)8-11)20-4-6-25-7-5-20/h2-3,8,12H,4-7,9-10H2,1H3,(H2,18,19,24).
What are the key properties of 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea has a molecular weight of 384.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is sourced from PubChem (CID 21187491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).