1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

C16H13FN4OS — CID 940392

IUPAC1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H13FN4OS/c17-12-8-6-11(7-9-12)10-14-20-21-16(23-14)19-15(22)18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyUFAOFDMYTKUVEZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.91
Rot. Bonds4

About 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 940392) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID940392
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H13FN4OS/c17-12-8-6-11(7-9-12)10-14-20-21-16(23-14)19-15(22)18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyUFAOFDMYTKUVEZ-UHFFFAOYSA-N
XLogP3.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
CID 794903
N,5-diphenyl-1,3,4-thiadiazol-2-amine
CID 5270835
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-(3,4-Dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 883778
1-Phenyl-3-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-urea
CID 2800908
1-(2,6-Diisopropyl-phenyl)-3-(5-undecyl-[1,3,4]thiadiazol-2-yl)-urea
CID 10527891
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-(2-Fluorophenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 881082
1-[5-(4-Nitrobenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 1367537

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 940392) is 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is UFAOFDMYTKUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-12-8-6-11(7-9-12)10-14-20-21-16(23-14)19-15(22)18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,18,19,21,22).
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 328.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 940392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).