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

C17H14ClFN4O2S — CID 100760541

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCOc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C17H14ClFN4O2S/c1-24-12-5-2-10(3-6-12)16-22-15(25-23-16)9-20-17(26)21-11-4-7-14(19)13(18)8-11/h2-8H,9H2,1H3,(H2,20,21,26)
InChIKeyDUCVVXHXHHCCBY-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.02
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100760541) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100760541
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCOc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C17H14ClFN4O2S/c1-24-12-5-2-10(3-6-12)16-22-15(25-23-16)9-20-17(26)21-11-4-7-14(19)13(18)8-11/h2-8H,9H2,1H3,(H2,20,21,26)
InChIKeyDUCVVXHXHHCCBY-UHFFFAOYSA-N
XLogP4.02
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.02
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-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762383
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100760555
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)thiourea
CID 100762683
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762349

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100760541) is 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is COc1ccc(-c2noc(CNC(=S)Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is DUCVVXHXHHCCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-24-12-5-2-10(3-6-12)16-22-15(25-23-16)9-20-17(26)21-11-4-7-14(19)13(18)8-11/h2-8H,9H2,1H3,(H2,20,21,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea has a molecular weight of 392.84 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100760541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).