methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate

C18H14BrClN4O3S — CID 100761000

IUPACmethyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)ccc1Cl
InChIInChI=1S/C18H14BrClN4O3S/c1-26-17(25)13-8-12(5-6-14(13)20)22-18(28)21-9-15-23-16(24-27-15)10-3-2-4-11(19)7-10/h2-8H,9H2,1H3,(H2,21,22,28)
InChIKeyMIIPBMLAUWPHKM-UHFFFAOYSA-N
MW481.76 g/mol
LogP4.43
Rot. Bonds5

About methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate

methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate (PubChem CID 100761000) has the molecular formula C18H14BrClN4O3S and a molecular weight of 481.76 g/mol. Its IUPAC name is methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
PubChem CID100761000
Molecular FormulaC18H14BrClN4O3S
Molecular Weight481.76 g/mol
Exact Mass479.97
IUPAC Namemethyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)ccc1Cl
InChIInChI=1S/C18H14BrClN4O3S/c1-26-17(25)13-8-12(5-6-14(13)20)22-18(28)21-9-15-23-16(24-27-15)10-3-2-4-11(19)7-10/h2-8H,9H2,1H3,(H2,21,22,28)
InChIKeyMIIPBMLAUWPHKM-UHFFFAOYSA-N
XLogP4.43
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 54.43
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

methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea
CID 100761046
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-(4-bromo-3-methylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760177
methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100758617
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100760783
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate (CID 100761000) is methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate is COC(=O)c1cc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)ccc1Cl.
What is the InChIKey of methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate?
The InChIKey is MIIPBMLAUWPHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O3S/c1-26-17(25)13-8-12(5-6-14(13)20)22-18(28)21-9-15-23-16(24-27-15)10-3-2-4-11(19)7-10/h2-8H,9H2,1H3,(H2,21,22,28).
What are the key properties of methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate?
methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate has a molecular weight of 481.76 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate is sourced from PubChem (CID 100761000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).