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

C17H15FN4O2S — CID 1389244

IUPAC1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(Cc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C17H15FN4O2S/c1-24-14-8-2-11(3-9-14)10-15-21-22-17(25-15)20-16(23)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyCYSZJIHLLHIJNZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.92
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1389244) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1389244
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(Cc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C17H15FN4O2S/c1-24-14-8-2-11(3-9-14)10-15-21-22-17(25-15)20-16(23)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyCYSZJIHLLHIJNZ-UHFFFAOYSA-N
XLogP3.92
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2-Fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 949458
1-(2-Fluorophenyl)-3-(5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl)urea
CID 950184
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1362085
1-{5-[(2-Fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(2-fluorophenyl)urea
CID 1951470
1-(2-Fluorophenyl)-3-{5-[(4-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl}urea
CID 1075860
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(4-methoxyphenyl)urea
CID 3238317
1-(4-Methoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 4622855
N-(4-methoxyphenyl)-N'-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 4622858
1-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-3-p-tolyl-urea
CID 1075705
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-4-{3-[3-(4-methoxy-phenyl)-acryloyl]-thioureido}-benzenesulfonamide
CID 1960788
1-(2-Methoxyphenyl)-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
CID 2895799
1-(4-Methoxyphenyl)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 659530

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 1389244) is 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is COc1ccc(Cc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is CYSZJIHLLHIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-24-14-8-2-11(3-9-14)10-15-21-22-17(25-15)20-16(23)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H2,19,20,22,23).
What are the key properties of 1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 358.40 g/mol, XLogP of 3.92, 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-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1389244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).