3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea

C15H18F2N4O2S — CID 167288107

IUPAC3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cc(F)ccc2F)s1
InChIInChI=1S/C15H18F2N4O2S/c1-3-21(8-9(2)22)15(23)18-14-20-19-13(24-14)7-10-6-11(16)4-5-12(10)17/h4-6,9,22H,3,7-8H2,1-2H3,(H,18,20,23)/t9-/m0/s1
InChIKeyVRIMBAWZBUZALT-VIFPVBQESA-N
MW356.40 g/mol
LogP2.64
Rot. Bonds6

About 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea

3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea (PubChem CID 167288107) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
PubChem CID167288107
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC Name3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cc(F)ccc2F)s1
InChIInChI=1S/C15H18F2N4O2S/c1-3-21(8-9(2)22)15(23)18-14-20-19-13(24-14)7-10-6-11(16)4-5-12(10)17/h4-6,9,22H,3,7-8H2,1-2H3,(H,18,20,23)/t9-/m0/s1
InChIKeyVRIMBAWZBUZALT-VIFPVBQESA-N
XLogP2.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-propylurea
CID 111109536
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea
CID 166568163
2-[(2,5-difluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 126611872
2-[(2,5-difluorophenyl)methyl]-5-ethyl-1,3,4-thiadiazole
CID 126611875
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(1-hydroxycyclopropyl)methyl]urea
CID 166568190
(2R)-2-amino-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119319928
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-phenylacetamide
CID 23819133
2,4-difluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109760
N-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 2258431
1-ethyl-1-(2-hydroxypropyl)-3-pyridin-4-ylurea
CID 47079451
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119777307

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
The IUPAC name of 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea (CID 167288107) is 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea.
What is the SMILES notation for 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
The canonical SMILES for 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea is CCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cc(F)ccc2F)s1.
What is the InChIKey of 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
The InChIKey is VRIMBAWZBUZALT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-3-21(8-9(2)22)15(23)18-14-20-19-13(24-14)7-10-6-11(16)4-5-12(10)17/h4-6,9,22H,3,7-8H2,1-2H3,(H,18,20,23)/t9-/m0/s1.
What are the key properties of 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea has a molecular weight of 356.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea is sourced from PubChem (CID 167288107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).