1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid

C18H23F3N4O3S — CID 11633402

IUPAC1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-11(2)20(4)9-14-10-22-16(18-14)19-15(21)17-13-7-5-12(3)6-8-13;3-2(4,5)1(6)7/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21);(H,6,7)
InChIKeyIDIZKFBTGBZQHH-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.57
Rot. Bonds5

About 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid

1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 11633402) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID11633402
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-11(2)20(4)9-14-10-22-16(18-14)19-15(21)17-13-7-5-12(3)6-8-13;3-2(4,5)1(6)7/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21);(H,6,7)
InChIKeyIDIZKFBTGBZQHH-UHFFFAOYSA-N
XLogP4.57
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11544581
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11567293
1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-naphthalen-2-ylurea
CID 11688959
1-(3-acetyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11689052
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11603230
N-(4-methylphenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567499
2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 119913071
2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 41158657
N-(3,4-difluorophenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567512
1-[(1-ethylimidazol-2-yl)methyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 21090598
2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 41158668
2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 18567492

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid (CID 11633402) is 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is IDIZKFBTGBZQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.C2HF3O2/c1-11(2)20(4)9-14-10-22-16(18-14)19-15(21)17-13-7-5-12(3)6-8-13;3-2(4,5)1(6)7/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21);(H,6,7).
What are the key properties of 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid?
1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 432.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11633402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).