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

C12H15F3N6OS — CID 71992774

IUPAC1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)Cn1ccnc1CNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H15F3N6OS/c1-7(2)6-21-4-3-16-8(21)5-17-10(22)18-11-20-19-9(23-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20,22)
InChIKeyLHMRPRBYGKUPAQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.73
Rot. Bonds5

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

1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 71992774) has the molecular formula C12H15F3N6OS and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID71992774
Molecular FormulaC12H15F3N6OS
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)Cn1ccnc1CNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H15F3N6OS/c1-7(2)6-21-4-3-16-8(21)5-17-10(22)18-11-20-19-9(23-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20,22)
InChIKeyLHMRPRBYGKUPAQ-UHFFFAOYSA-N
XLogP2.73
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 45230984
N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 18125486
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 38117738
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 38207610
2-(2-Propan-2-ylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 46968845
3-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 56470241
2-imidazol-1-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 60507180
4-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 75428520
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75505628
N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113586012
2-[1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazol-2-yl]ethanamine
CID 113587065
2-(2-Propylimidazol-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 113587096

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 71992774) is 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)Cn1ccnc1CNC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LHMRPRBYGKUPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6OS/c1-7(2)6-21-4-3-16-8(21)5-17-10(22)18-11-20-19-9(23-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 348.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 71992774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).