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

C15H19FN4O2S — CID 111109536

IUPAC3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C15H19FN4O2S/c1-2-7-20(8-9-21)15(22)17-14-19-18-13(23-14)10-11-5-3-4-6-12(11)16/h3-6,21H,2,7-10H2,1H3,(H,17,19,22)
InChIKeyUGGQQEGCHRCKMD-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.50
Rot. Bonds7

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

3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea (PubChem CID 111109536) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea.

Molecular Properties

Compound Name3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea
PubChem CID111109536
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C15H19FN4O2S/c1-2-7-20(8-9-21)15(22)17-14-19-18-13(23-14)10-11-5-3-4-6-12(11)16/h3-6,21H,2,7-10H2,1H3,(H,17,19,22)
InChIKeyUGGQQEGCHRCKMD-UHFFFAOYSA-N
XLogP2.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-hydroxyethyl)-1-propylurea
CID 110890653
3-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 120500550
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119777307
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 23819133
(2R)-2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119319928
1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926390
3-(5-butyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110890745
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
CID 167288107
(3S)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
CID 133451818
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
2-[2-[[2-hydroxyethyl(propyl)carbamoyl]amino]phenyl]acetic acid
CID 62535180

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea?
The IUPAC name of 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea (CID 111109536) is 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea.
What is the SMILES notation for 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea?
The canonical SMILES for 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea is CCCN(CCO)C(=O)Nc1nnc(Cc2ccccc2F)s1.
What is the InChIKey of 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea?
The InChIKey is UGGQQEGCHRCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-2-7-20(8-9-21)15(22)17-14-19-18-13(23-14)10-11-5-3-4-6-12(11)16/h3-6,21H,2,7-10H2,1H3,(H,17,19,22).
What are the key properties of 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea?
3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea has a molecular weight of 338.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea is sourced from PubChem (CID 111109536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).