[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

C14H13Cl2N5O3S — CID 86297899

IUPAC[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCc1noc(-c2c(Cl)cc(N3CC(CNC(N)=S)OC3=O)cc2Cl)n1
InChIInChI=1S/C14H13Cl2N5O3S/c1-6-19-12(24-20-6)11-9(15)2-7(3-10(11)16)21-5-8(23-14(21)22)4-18-13(17)25/h2-3,8H,4-5H2,1H3,(H3,17,18,25)
InChIKeyGYKUTYJZDCHEGL-UHFFFAOYSA-N
MW402.26 g/mol
LogP2.51
Rot. Bonds4

About [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 86297899) has the molecular formula C14H13Cl2N5O3S and a molecular weight of 402.26 g/mol. Its IUPAC name is [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Name[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID86297899
Molecular FormulaC14H13Cl2N5O3S
Molecular Weight402.26 g/mol
Exact Mass401.01
IUPAC Name[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESCc1noc(-c2c(Cl)cc(N3CC(CNC(N)=S)OC3=O)cc2Cl)n1
InChIInChI=1S/C14H13Cl2N5O3S/c1-6-19-12(24-20-6)11-9(15)2-7(3-10(11)16)21-5-8(23-14(21)22)4-18-13(17)25/h2-3,8H,4-5H2,1H3,(H3,17,18,25)
InChIKeyGYKUTYJZDCHEGL-UHFFFAOYSA-N
XLogP2.51
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3,5-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 86297901
N-[[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740720
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylurea
CID 86298107
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740964
N-[[3-[3,5-dichloro-4-(1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86287990
[2-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
CID 86298317
[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 141073578
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629
[2-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920
[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 142669217
N-[[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 16922559
[(5S)-2-oxo-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-5-yl]methylthiourea
CID 87951002

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 86297899) is [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is Cc1noc(-c2c(Cl)cc(N3CC(CNC(N)=S)OC3=O)cc2Cl)n1.
What is the InChIKey of [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is GYKUTYJZDCHEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O3S/c1-6-19-12(24-20-6)11-9(15)2-7(3-10(11)16)21-5-8(23-14(21)22)4-18-13(17)25/h2-3,8H,4-5H2,1H3,(H3,17,18,25).
What are the key properties of [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
[3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 402.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 86297899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).