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

C16H13FN4O2S — CID 949458

IUPAC1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(COc2ccccc2F)s1
InChIInChI=1S/C16H13FN4O2S/c17-12-8-4-5-9-13(12)23-10-14-20-21-16(24-14)19-15(22)18-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyMSOHUKLXDPFFLP-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.90
Rot. Bonds5

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

1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 949458) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID949458
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(COc2ccccc2F)s1
InChIInChI=1S/C16H13FN4O2S/c17-12-8-4-5-9-13(12)23-10-14-20-21-16(24-14)19-15(22)18-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyMSOHUKLXDPFFLP-UHFFFAOYSA-N
XLogP3.90
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1389244
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
Mls000758482
CID 331795
1-(4-Methoxyphenyl)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 659530
1-(2-methoxyphenyl)-3-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]urea
CID 660721
1-(4-Ethoxyphenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 881180

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 949458) is 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nnc(COc2ccccc2F)s1.
What is the InChIKey of 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is MSOHUKLXDPFFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c17-12-8-4-5-9-13(12)23-10-14-20-21-16(24-14)19-15(22)18-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,22).
What are the key properties of 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 344.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 949458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).