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

C17H25FN4O3S — CID 139799526

IUPAC[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCN(C)CCCCOc1ccc(N2C[C@H](CNC(N)=S)OC2=O)cc1F
InChIInChI=1S/C17H25FN4O3S/c1-21(2)7-3-4-8-24-15-6-5-12(9-14(15)18)22-11-13(25-17(22)23)10-20-16(19)26/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H3,19,20,26)/t13-/m0/s1
InChIKeySCUYFYRVYQFKSX-ZDUSSCGKSA-N
MW384.48 g/mol
LogP1.70
Rot. Bonds9

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

[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 139799526) has the molecular formula C17H25FN4O3S and a molecular weight of 384.48 g/mol. Its IUPAC name is [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID139799526
Molecular FormulaC17H25FN4O3S
Molecular Weight384.48 g/mol
Exact Mass384.16
IUPAC Name[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCN(C)CCCCOc1ccc(N2C[C@H](CNC(N)=S)OC2=O)cc1F
InChIInChI=1S/C17H25FN4O3S/c1-21(2)7-3-4-8-24-15-6-5-12(9-14(15)18)22-11-13(25-17(22)23)10-20-16(19)26/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H3,19,20,26)/t13-/m0/s1
InChIKeySCUYFYRVYQFKSX-ZDUSSCGKSA-N
XLogP1.70
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 101338166
O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 10048277
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 141073578
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629
N-[[3-[3-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58003518
[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 20616657
N-[[3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 18619355
ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate
CID 139799588
[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 86297901
tert-butyl N-benzyl-N-[(1R,5S)-3-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 20788947

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 139799526) is [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is CN(C)CCCCOc1ccc(N2C[C@H](CNC(N)=S)OC2=O)cc1F.
What is the InChIKey of [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is SCUYFYRVYQFKSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25FN4O3S/c1-21(2)7-3-4-8-24-15-6-5-12(9-14(15)18)22-11-13(25-17(22)23)10-20-16(19)26/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H3,19,20,26)/t13-/m0/s1.
What are the key properties of [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 384.48 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 139799526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).