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

C16H12F2N4OS2 — CID 1418245

IUPAC1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C16H12F2N4OS2/c17-11-5-7-12(8-6-11)19-14(23)20-15-21-22-16(25-15)24-9-10-3-1-2-4-13(10)18/h1-8H,9H2,(H2,19,20,21,23)
InChIKeySRSANNAONCWDDP-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.75
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1418245) has the molecular formula C16H12F2N4OS2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1418245
Molecular FormulaC16H12F2N4OS2
Molecular Weight378.43 g/mol
Exact Mass378.04
IUPAC Name1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C16H12F2N4OS2/c17-11-5-7-12(8-6-11)19-14(23)20-15-21-22-16(25-15)24-9-10-3-1-2-4-13(10)18/h1-8H,9H2,(H2,19,20,21,23)
InChIKeySRSANNAONCWDDP-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 1418245) is 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is SRSANNAONCWDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4OS2/c17-11-5-7-12(8-6-11)19-14(23)20-15-21-22-16(25-15)24-9-10-3-1-2-4-13(10)18/h1-8H,9H2,(H2,19,20,21,23).
What are the key properties of 1-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[5-[(2-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-(4-fluorophenyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).