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

C16H13FN4OS — CID 948803

IUPAC1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C16H13FN4OS/c1-10-6-8-11(9-7-10)18-15(22)19-16-21-20-14(23-16)12-4-2-3-5-13(12)17/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyWWIISNQHOLAVGS-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.30
Rot. Bonds3

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

1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (PubChem CID 948803) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
PubChem CID948803
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C16H13FN4OS/c1-10-6-8-11(9-7-10)18-15(22)19-16-21-20-14(23-16)12-4-2-3-5-13(12)17/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyWWIISNQHOLAVGS-UHFFFAOYSA-N
XLogP4.30
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-methylphenyl)urea?
The IUPAC name of 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (CID 948803) is 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The InChIKey is WWIISNQHOLAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-10-6-8-11(9-7-10)18-15(22)19-16-21-20-14(23-16)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-methylphenyl)urea?
1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 328.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 948803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).