1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid

C13H17F3N6O3S — CID 154887743

IUPAC1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESCCC(Cn1ccnc1)NC(=O)Nc1nc(C)ns1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N6OS.C2HF3O2/c1-3-9(6-17-5-4-12-7-17)14-10(18)15-11-13-8(2)16-19-11;3-2(4,5)1(6)7/h4-5,7,9H,3,6H2,1-2H3,(H2,13,14,15,16,18);(H,6,7)
InChIKeyVBYRZGFFAPLCHR-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.28
Rot. Bonds5

About 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid

1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 154887743) has the molecular formula C13H17F3N6O3S and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID154887743
Molecular FormulaC13H17F3N6O3S
Molecular Weight394.38 g/mol
Exact Mass394.10
IUPAC Name1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESCCC(Cn1ccnc1)NC(=O)Nc1nc(C)ns1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N6OS.C2HF3O2/c1-3-9(6-17-5-4-12-7-17)14-10(18)15-11-13-8(2)16-19-11;3-2(4,5)1(6)7/h4-5,7,9H,3,6H2,1-2H3,(H2,13,14,15,16,18);(H,6,7)
InChIKeyVBYRZGFFAPLCHR-UHFFFAOYSA-N
XLogP2.28
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-fluoro-2-methylphenyl)-3-(1-imidazol-1-ylbutan-2-yl)urea
CID 118790076
1-(2,3-dimethylquinoxalin-6-yl)-3-[(2S)-1-imidazol-1-ylbutan-2-yl]urea
CID 97284208
1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 39782327
N-(1-imidazol-1-ylbutan-2-yl)-5-methyl-2H-triazole-4-carboxamide
CID 131918177
1-[3-(dimethylsulfamoylamino)phenyl]-3-[(2R)-1-imidazol-1-ylbutan-2-yl]urea
CID 97455536
2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
CID 82110009
N-(1-imidazol-1-ylbutan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 119060884
N-[(2S)-1-imidazol-1-ylbutan-2-yl]azocane-1-carboxamide
CID 126446563
N-[3-(1-imidazol-1-ylbutan-2-ylcarbamoylamino)phenyl]-2-methoxyacetamide
CID 72895830
1-[(2R)-1-imidazol-1-ylbutan-2-yl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea
CID 97446086
7-fluoro-N-[(2R)-1-imidazol-1-ylbutan-2-yl]-2-methylquinoline-4-carboxamide
CID 96573373
(2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104874325

Frequently Asked Questions

What is the IUPAC name of 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid (CID 154887743) is 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid is CCC(Cn1ccnc1)NC(=O)Nc1nc(C)ns1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is VBYRZGFFAPLCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS.C2HF3O2/c1-3-9(6-17-5-4-12-7-17)14-10(18)15-11-13-8(2)16-19-11;3-2(4,5)1(6)7/h4-5,7,9H,3,6H2,1-2H3,(H2,13,14,15,16,18);(H,6,7).
What are the key properties of 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid?
1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 394.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-imidazol-1-ylbutan-2-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).