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

C18H17BrN4OS — CID 100760795

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1C
InChIInChI=1S/C18H17BrN4OS/c1-11-6-7-15(8-12(11)2)21-18(25)20-10-16-22-17(23-24-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,25)
InChIKeyMRWSCXGEMFSYLP-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.60
Rot. Bonds4

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

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 100760795) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID100760795
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1C
InChIInChI=1S/C18H17BrN4OS/c1-11-6-7-15(8-12(11)2)21-18(25)20-10-16-22-17(23-24-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,25)
InChIKeyMRWSCXGEMFSYLP-UHFFFAOYSA-N
XLogP4.60
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
CID 100761000
1-(4-bromo-3-methylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760177
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-(3,4-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-(8-methoxyquinolin-5-yl)thiourea
CID 100761155
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267532
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267531
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea (CID 100760795) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1C.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is MRWSCXGEMFSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-11-6-7-15(8-12(11)2)21-18(25)20-10-16-22-17(23-24-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 417.33 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 100760795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).