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

C14H11BrN4OS2 — CID 100761175

IUPAC1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESS=C(NCc1nc(-c2cccs2)no1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H11BrN4OS2/c15-9-3-5-10(6-4-9)17-14(21)16-8-12-18-13(19-20-12)11-2-1-7-22-11/h1-7H,8H2,(H2,16,17,21)
InChIKeyCCLCWPTZPYWHLH-UHFFFAOYSA-N
MW395.31 g/mol
LogP4.05
Rot. Bonds4

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

1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea (PubChem CID 100761175) has the molecular formula C14H11BrN4OS2 and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
PubChem CID100761175
Molecular FormulaC14H11BrN4OS2
Molecular Weight395.31 g/mol
Exact Mass393.96
IUPAC Name1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESS=C(NCc1nc(-c2cccs2)no1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H11BrN4OS2/c15-9-3-5-10(6-4-9)17-14(21)16-8-12-18-13(19-20-12)11-2-1-7-22-11/h1-7H,8H2,(H2,16,17,21)
InChIKeyCCLCWPTZPYWHLH-UHFFFAOYSA-N
XLogP4.05
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.05
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-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 95161788
1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761182
methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100761274
3-bromo-5-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632140
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide
CID 110293437
4-fluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27261087
2-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 93173363
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
4-cyano-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51096359
2-chloro-4-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27262020
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418029

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea (CID 100761175) is 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea is S=C(NCc1nc(-c2cccs2)no1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The InChIKey is CCLCWPTZPYWHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4OS2/c15-9-3-5-10(6-4-9)17-14(21)16-8-12-18-13(19-20-12)11-2-1-7-22-11/h1-7H,8H2,(H2,16,17,21).
What are the key properties of 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea has a molecular weight of 395.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea is sourced from PubChem (CID 100761175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).