1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea

C19H18ClFN4OS — CID 49155387

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea
SMILESCc1cc(C)c(NC(=S)NC(C)c2nc(-c3ccc(F)cc3)no2)c(Cl)c1
InChIInChI=1S/C19H18ClFN4OS/c1-10-8-11(2)16(15(20)9-10)23-19(27)22-12(3)18-24-17(25-26-18)13-4-6-14(21)7-5-13/h4-9,12H,1-3H3,(H2,22,23,27)
InChIKeyPPKXUDFVTBHHCU-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.19
Rot. Bonds4

About 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea

1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea (PubChem CID 49155387) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea
PubChem CID49155387
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea
SMILESCc1cc(C)c(NC(=S)NC(C)c2nc(-c3ccc(F)cc3)no2)c(Cl)c1
InChIInChI=1S/C19H18ClFN4OS/c1-10-8-11(2)16(15(20)9-10)23-19(27)22-12(3)18-24-17(25-26-18)13-4-6-14(21)7-5-13/h4-9,12H,1-3H3,(H2,22,23,27)
InChIKeyPPKXUDFVTBHHCU-UHFFFAOYSA-N
XLogP5.19
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea (CID 49155387) is 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea is Cc1cc(C)c(NC(=S)NC(C)c2nc(-c3ccc(F)cc3)no2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea?
The InChIKey is PPKXUDFVTBHHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-10-8-11(2)16(15(20)9-10)23-19(27)22-12(3)18-24-17(25-26-18)13-4-6-14(21)7-5-13/h4-9,12H,1-3H3,(H2,22,23,27).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea?
1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea has a molecular weight of 404.90 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiourea is sourced from PubChem (CID 49155387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).