1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea

C18H15FN4O2S2 — CID 43817215

IUPAC1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2nc(SCc3ccc(F)cc3)ns2)c1
InChIInChI=1S/C18H15FN4O2S2/c1-11(24)13-3-2-4-15(9-13)20-16(25)21-17-22-18(23-27-17)26-10-12-5-7-14(19)8-6-12/h2-9H,10H2,1H3,(H2,20,21,22,23,25)
InChIKeyNZRIJKCUOFFEOL-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.82
Rot. Bonds6

About 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea

1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea (PubChem CID 43817215) has the molecular formula C18H15FN4O2S2 and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea
PubChem CID43817215
Molecular FormulaC18H15FN4O2S2
Molecular Weight402.48 g/mol
Exact Mass402.06
IUPAC Name1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2nc(SCc3ccc(F)cc3)ns2)c1
InChIInChI=1S/C18H15FN4O2S2/c1-11(24)13-3-2-4-15(9-13)20-16(25)21-17-22-18(23-27-17)26-10-12-5-7-14(19)8-6-12/h2-9H,10H2,1H3,(H2,20,21,22,23,25)
InChIKeyNZRIJKCUOFFEOL-UHFFFAOYSA-N
XLogP4.82
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea (CID 43817215) is 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea is CC(=O)c1cccc(NC(=O)Nc2nc(SCc3ccc(F)cc3)ns2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea?
The InChIKey is NZRIJKCUOFFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S2/c1-11(24)13-3-2-4-15(9-13)20-16(25)21-17-22-18(23-27-17)26-10-12-5-7-14(19)8-6-12/h2-9H,10H2,1H3,(H2,20,21,22,23,25).
What are the key properties of 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea?
1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea has a molecular weight of 402.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-yl]urea is sourced from PubChem (CID 43817215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).