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

C15H19FN4O2S — CID 111431681

IUPAC1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)Nc1nnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C15H19FN4O2S/c1-2-4-12(21)9-17-14(22)18-15-20-19-13(23-15)8-10-5-3-6-11(16)7-10/h3,5-7,12,21H,2,4,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyABLOJGAPXSDNET-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.55
Rot. Bonds7

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

1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea (PubChem CID 111431681) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea
PubChem CID111431681
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)Nc1nnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C15H19FN4O2S/c1-2-4-12(21)9-17-14(22)18-15-20-19-13(23-15)8-10-5-3-6-11(16)7-10/h3,5-7,12,21H,2,4,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyABLOJGAPXSDNET-UHFFFAOYSA-N
XLogP2.55
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-3-(2-hydroxypentyl)urea
CID 111119363
1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 86799721
1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 55695584
1-(2-hydroxypentyl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 111474711
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea
CID 166568163
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 110890926
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110890651
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 1481786
(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 51495819
ethane;1-(3-fluorophenyl)pentan-2-ol
CID 143267785
(2R)-1-(3-fluorophenyl)pentan-2-ol
CID 89187255
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea?
The IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea (CID 111431681) is 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea is CCCC(O)CNC(=O)Nc1nnc(Cc2cccc(F)c2)s1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea?
The InChIKey is ABLOJGAPXSDNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-2-4-12(21)9-17-14(22)18-15-20-19-13(23-15)8-10-5-3-6-11(16)7-10/h3,5-7,12,21H,2,4,8-9H2,1H3,(H2,17,18,20,22).
What are the key properties of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea?
1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea has a molecular weight of 338.41 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea is sourced from PubChem (CID 111431681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).