1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea

C15H17F3N4O2S — CID 166237684

IUPAC1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOC(C)CNC(=O)Nc1nnc(Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C15H17F3N4O2S/c1-9(24-2)8-19-13(23)20-14-22-21-12(25-14)7-10-3-5-11(6-4-10)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H2,19,20,22,23)
InChIKeyAAEZNMSMWUZQOX-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.30
Rot. Bonds6

About 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea

1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 166237684) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID166237684
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOC(C)CNC(=O)Nc1nnc(Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C15H17F3N4O2S/c1-9(24-2)8-19-13(23)20-14-22-21-12(25-14)7-10-3-5-11(6-4-10)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H2,19,20,22,23)
InChIKeyAAEZNMSMWUZQOX-UHFFFAOYSA-N
XLogP3.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-thiazol-4-yl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 166236926
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 603022
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012038
1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea
CID 111431681
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68764988
1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 133465775
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
CID 138033239
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 51142621
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea (CID 166237684) is 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea is COC(C)CNC(=O)Nc1nnc(Cc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is AAEZNMSMWUZQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-9(24-2)8-19-13(23)20-14-22-21-12(25-14)7-10-3-5-11(6-4-10)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 374.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 166237684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).