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

C16H12F2N4OS2 — CID 1335316

IUPAC1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)Nc1ccccc1F
InChIInChI=1S/C16H12F2N4OS2/c17-11-7-5-10(6-8-11)9-24-16-22-21-15(25-16)20-14(23)19-13-4-2-1-3-12(13)18/h1-8H,9H2,(H2,19,20,21,23)
InChIKeyROENLHRVPBQENO-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.75
Rot. Bonds5

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

1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1335316) has the molecular formula C16H12F2N4OS2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1335316
Molecular FormulaC16H12F2N4OS2
Molecular Weight378.43 g/mol
Exact Mass378.04
IUPAC Name1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)Nc1ccccc1F
InChIInChI=1S/C16H12F2N4OS2/c17-11-7-5-10(6-8-11)9-24-16-22-21-15(25-16)20-14(23)19-13-4-2-1-3-12(13)18/h1-8H,9H2,(H2,19,20,21,23)
InChIKeyROENLHRVPBQENO-UHFFFAOYSA-N
XLogP4.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
CID 794903
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 940392
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155525163
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155568683
1-[5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 881236
1-[5-(2-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 948749
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 948803
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
1-[5-(2-Fluoro-benzyl)-[1,3,4]thiadiazol-2-yl]-3-phenyl-urea
CID 784938
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(2-fluorophenyl)urea
CID 881215
1-(4-Fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660229

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 1335316) is 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ROENLHRVPBQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4OS2/c17-11-7-5-10(6-8-11)9-24-16-22-21-15(25-16)20-14(23)19-13-4-2-1-3-12(13)18/h1-8H,9H2,(H2,19,20,21,23).
What are the key properties of 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 378.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1335316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).