1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea

C13H15FN4O2S — CID 134354924

IUPAC1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCc1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C13H15FN4O2S/c1-19-6-5-15-13(21)16-8-11-17-12(18-20-11)9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H2,15,16,21)
InChIKeyJHVBOBGTDPPVCS-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.49
Rot. Bonds6

About 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea

1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 134354924) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea
PubChem CID134354924
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCc1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C13H15FN4O2S/c1-19-6-5-15-13(21)16-8-11-17-12(18-20-11)9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H2,15,16,21)
InChIKeyJHVBOBGTDPPVCS-UHFFFAOYSA-N
XLogP1.49
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.49
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-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757605
1-(2,4-difluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760207
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 63344235
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)thiourea
CID 100762683
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 63348511
N-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxamide
CID 155950245
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
2-methoxy-N-[(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 63771663
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea (CID 134354924) is 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCc1nc(-c2cccc(F)c2)no1.
What is the InChIKey of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is JHVBOBGTDPPVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-19-6-5-15-13(21)16-8-11-17-12(18-20-11)9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H2,15,16,21).
What are the key properties of 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea?
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 310.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 134354924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).