1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea

C17H14ClFN4OS — CID 17275685

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4OS/c1-23(17(25)20-14-8-6-13(19)7-9-14)10-15-21-16(22-24-15)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3,(H,20,25)
InChIKeyFZOWNQXIFVFVFS-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.36
Rot. Bonds4

About 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea (PubChem CID 17275685) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
PubChem CID17275685
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4OS/c1-23(17(25)20-14-8-6-13(19)7-9-14)10-15-21-16(22-24-15)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3,(H,20,25)
InChIKeyFZOWNQXIFVFVFS-UHFFFAOYSA-N
XLogP4.36
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 6473072
3-(4-fluorophenyl)-1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6462162
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
CID 9215880
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 97267392
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38886325
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-N-methylbenzamide
CID 8835748
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenoxy)-N-methylbutanamide
CID 132662134
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea
CID 17275437
1-(5-chlorothiophen-2-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 26509756
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83289940

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea (CID 17275685) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea is CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
The InChIKey is FZOWNQXIFVFVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c1-23(17(25)20-14-8-6-13(19)7-9-14)10-15-21-16(22-24-15)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3,(H,20,25).
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea has a molecular weight of 376.84 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 17275685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).