1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea

C18H16F2N4O2S — CID 100762383

IUPAC1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCCOc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C18H16F2N4O2S/c1-2-25-13-6-3-11(4-7-13)17-23-16(26-24-17)10-21-18(27)22-12-5-8-14(19)15(20)9-12/h3-9H,2,10H2,1H3,(H2,21,22,27)
InChIKeyOTWPHKWMPPICCG-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.90
Rot. Bonds6

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

1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100762383) has the molecular formula C18H16F2N4O2S and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100762383
Molecular FormulaC18H16F2N4O2S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCCOc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C18H16F2N4O2S/c1-2-25-13-6-3-11(4-7-13)17-23-16(26-24-17)10-21-18(27)22-12-5-8-14(19)15(20)9-12/h3-9H,2,10H2,1H3,(H2,21,22,27)
InChIKeyOTWPHKWMPPICCG-UHFFFAOYSA-N
XLogP3.90
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762349
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541
1-(2,4-dimethoxyphenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761998
ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100762427
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 100759766
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225
4-ethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 78815627
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100762383) is 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is OTWPHKWMPPICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2S/c1-2-25-13-6-3-11(4-7-13)17-23-16(26-24-17)10-21-18(27)22-12-5-8-14(19)15(20)9-12/h3-9H,2,10H2,1H3,(H2,21,22,27).
What are the key properties of 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea has a molecular weight of 390.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100762383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).