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

C17H15FN4OS — CID 883778

IUPAC1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1C
InChIInChI=1S/C17H15FN4OS/c1-10-6-7-14(8-11(10)2)19-16(23)20-17-22-21-15(24-17)12-4-3-5-13(18)9-12/h3-9H,1-2H3,(H2,19,20,22,23)
InChIKeyRFORSQUUZFHLBU-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.61
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 883778) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID883778
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1C
InChIInChI=1S/C17H15FN4OS/c1-10-6-7-14(8-11(10)2)19-16(23)20-17-22-21-15(24-17)12-4-3-5-13(18)9-12/h3-9H,1-2H3,(H2,19,20,22,23)
InChIKeyRFORSQUUZFHLBU-UHFFFAOYSA-N
XLogP4.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea (CID 883778) is 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is RFORSQUUZFHLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-10-6-7-14(8-11(10)2)19-16(23)20-17-22-21-15(24-17)12-4-3-5-13(18)9-12/h3-9H,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 342.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 883778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).