3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea

C16H18F4N4O2S — CID 166568167

IUPAC3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
SMILESCc1cc(F)cc(Cc2nnc(NC(=O)N(C)C[C@@](C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C16H18F4N4O2S/c1-9-4-10(6-11(17)5-9)7-12-22-23-13(27-12)21-14(25)24(3)8-15(2,26)16(18,19)20/h4-6,26H,7-8H2,1-3H3,(H,21,23,25)/t15-/m1/s1
InChIKeyRHMNWALTOHOAOC-OAHLLOKOSA-N
MW406.41 g/mol
LogP3.35
Rot. Bonds5

About 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea

3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea (PubChem CID 166568167) has the molecular formula C16H18F4N4O2S and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea.

Molecular Properties

Compound Name3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
PubChem CID166568167
Molecular FormulaC16H18F4N4O2S
Molecular Weight406.41 g/mol
Exact Mass406.11
IUPAC Name3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
SMILESCc1cc(F)cc(Cc2nnc(NC(=O)N(C)C[C@@](C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C16H18F4N4O2S/c1-9-4-10(6-11(17)5-9)7-12-22-23-13(27-12)21-14(25)24(3)8-15(2,26)16(18,19)20/h4-6,26H,7-8H2,1-3H3,(H,21,23,25)/t15-/m1/s1
InChIKeyRHMNWALTOHOAOC-OAHLLOKOSA-N
XLogP3.35
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The IUPAC name of 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea (CID 166568167) is 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea.
What is the SMILES notation for 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The canonical SMILES for 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea is Cc1cc(F)cc(Cc2nnc(NC(=O)N(C)C[C@@](C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The InChIKey is RHMNWALTOHOAOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18F4N4O2S/c1-9-4-10(6-11(17)5-9)7-12-22-23-13(27-12)21-14(25)24(3)8-15(2,26)16(18,19)20/h4-6,26H,7-8H2,1-3H3,(H,21,23,25)/t15-/m1/s1.
What are the key properties of 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea has a molecular weight of 406.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea is sourced from PubChem (CID 166568167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).