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

C16H13FN4O2S — CID 881040

IUPAC1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C16H13FN4O2S/c1-23-11-8-6-10(7-9-11)18-15(22)19-16-21-20-14(24-16)12-4-2-3-5-13(12)17/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyXOVAKUWEDWZNES-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.00
Rot. Bonds4

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

1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 881040) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID881040
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C16H13FN4O2S/c1-23-11-8-6-10(7-9-11)18-15(22)19-16-21-20-14(24-16)12-4-2-3-5-13(12)17/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyXOVAKUWEDWZNES-UHFFFAOYSA-N
XLogP4.00
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (CID 881040) is 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is XOVAKUWEDWZNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-23-11-8-6-10(7-9-11)18-15(22)19-16-21-20-14(24-16)12-4-2-3-5-13(12)17/h2-9H,1H3,(H2,18,19,21,22).
What are the key properties of 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 344.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 881040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).