[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

C15H15FN4O2S — CID 20616657

IUPAC[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILES[C-]#[N+]C1(c2ccc(N3CC(CNC(N)=S)OC3=O)cc2F)CC1
InChIInChI=1S/C15H15FN4O2S/c1-18-15(4-5-15)11-3-2-9(6-12(11)16)20-8-10(22-14(20)21)7-19-13(17)23/h2-3,6,10H,4-5,7-8H2,(H3,17,19,23)
InChIKeyJFTKMKHAINVYAP-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.89
Rot. Bonds4

About [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 20616657) has the molecular formula C15H15FN4O2S and a molecular weight of 334.38 g/mol. Its IUPAC name is [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID20616657
Molecular FormulaC15H15FN4O2S
Molecular Weight334.38 g/mol
Exact Mass334.09
IUPAC Name[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILES[C-]#[N+]C1(c2ccc(N3CC(CNC(N)=S)OC3=O)cc2F)CC1
InChIInChI=1S/C15H15FN4O2S/c1-18-15(4-5-15)11-3-2-9(6-12(11)16)20-8-10(22-14(20)21)7-19-13(17)23/h2-3,6,10H,4-5,7-8H2,(H3,17,19,23)
InChIKeyJFTKMKHAINVYAP-UHFFFAOYSA-N
XLogP1.89
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 20616698
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59120534
[(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
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10286662
[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799526
[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
2-cyano-N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20616655
[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 86297901
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 20616657) is [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is [C-]#[N+]C1(c2ccc(N3CC(CNC(N)=S)OC3=O)cc2F)CC1.
What is the InChIKey of [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is JFTKMKHAINVYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2S/c1-18-15(4-5-15)11-3-2-9(6-12(11)16)20-8-10(22-14(20)21)7-19-13(17)23/h2-3,6,10H,4-5,7-8H2,(H3,17,19,23).
What are the key properties of [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 334.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 20616657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).