1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea

C20H16BrN5O2S — CID 100761155

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c2cccnc12
InChIInChI=1S/C20H16BrN5O2S/c1-27-16-8-7-15(14-6-3-9-22-18(14)16)24-20(29)23-11-17-25-19(26-28-17)12-4-2-5-13(21)10-12/h2-10H,11H2,1H3,(H2,23,24,29)
InChIKeyZKDCAOKDCCKZGP-UHFFFAOYSA-N
MW470.35 g/mol
LogP4.54
Rot. Bonds5

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100761155) has the molecular formula C20H16BrN5O2S and a molecular weight of 470.35 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100761155
Molecular FormulaC20H16BrN5O2S
Molecular Weight470.35 g/mol
Exact Mass469.02
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c2cccnc12
InChIInChI=1S/C20H16BrN5O2S/c1-27-16-8-7-15(14-6-3-9-22-18(14)16)24-20(29)23-11-17-25-19(26-28-17)12-4-2-5-13(21)10-12/h2-10H,11H2,1H3,(H2,23,24,29)
InChIKeyZKDCAOKDCCKZGP-UHFFFAOYSA-N
XLogP4.54
TPSA85.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.54
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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100760783
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-(2-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100592474
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
CID 100761000
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
1-(2,4-difluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760207
1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100618098
1-(2,4-dimethoxyphenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761998

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea (CID 100761155) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea is COc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c2cccnc12.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is ZKDCAOKDCCKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2S/c1-27-16-8-7-15(14-6-3-9-22-18(14)16)24-20(29)23-11-17-25-19(26-28-17)12-4-2-5-13(21)10-12/h2-10H,11H2,1H3,(H2,23,24,29).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 470.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100761155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).