1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea

C17H14F2N4O2S2 — CID 43817204

IUPAC1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea
SMILESO=C(Nc1nc(SCCOc2ccccc2)ns1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4O2S2/c18-11-6-7-14(13(19)10-11)20-15(24)21-16-22-17(23-27-16)26-9-8-25-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,20,21,22,23,24)
InChIKeyZPOAHHZBJQMBKK-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.63
Rot. Bonds7

About 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea

1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea (PubChem CID 43817204) has the molecular formula C17H14F2N4O2S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea
PubChem CID43817204
Molecular FormulaC17H14F2N4O2S2
Molecular Weight408.46 g/mol
Exact Mass408.05
IUPAC Name1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea
SMILESO=C(Nc1nc(SCCOc2ccccc2)ns1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14F2N4O2S2/c18-11-6-7-14(13(19)10-11)20-15(24)21-16-22-17(23-27-16)26-9-8-25-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,20,21,22,23,24)
InChIKeyZPOAHHZBJQMBKK-UHFFFAOYSA-N
XLogP4.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-Butylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-methoxy-phenyl)-urea
CID 24746846
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(2-methoxy-phenyl)-urea
CID 3779520
1-(3-Methoxy-phenyl)-3-(3-methylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 6487405
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-methoxy-phenyl)-urea
CID 3779521
1-(4-Ethoxy-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3779522
2,2'-(1,2,4-thiadiazole-3,5-diyldisulfanediyl)bis[N-(4-methoxyphenyl)acetamide]
CID 1713072
1-(4-Fluorophenyl)-3-{5-[(2-phenoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea
CID 1880473
3-N,5-N-bis(4-ethoxyphenyl)-1,2,4-thiadiazole-3,5-diamine
CID 32147203
1-[4-Fluoro-2-(2-methylpropoxy)phenyl]-3-(3-methoxy-1,2,4-thiadiazol-5-yl)urea
CID 66999503
3-[3-(2-Fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea
CID 177198360
3-[3-(4-Fluorophenoxy)-1,2,4-thiadiazol-5-yl]-1-(3-fluorophenyl)-1-methylurea
CID 177198717
1-(2-Methoxyphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 43817221

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea (CID 43817204) is 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea is O=C(Nc1nc(SCCOc2ccccc2)ns1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
The InChIKey is ZPOAHHZBJQMBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S2/c18-11-6-7-14(13(19)10-11)20-15(24)21-16-22-17(23-27-16)26-9-8-25-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,20,21,22,23,24).
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea?
1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea has a molecular weight of 408.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazol-5-yl]urea is sourced from PubChem (CID 43817204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).