3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea

C17H26N4OS — CID 51118288

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)N(C)Cc2sccc2C)n1
InChIInChI=1S/C17H26N4OS/c1-12(10-21-15(4)8-14(3)19-21)9-18-17(22)20(5)11-16-13(2)6-7-23-16/h6-8,12H,9-11H2,1-5H3,(H,18,22)
InChIKeyZVGGCUDSPWRUGM-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.35
Rot. Bonds6

About 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea

3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 51118288) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID51118288
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)N(C)Cc2sccc2C)n1
InChIInChI=1S/C17H26N4OS/c1-12(10-21-15(4)8-14(3)19-21)9-18-17(22)20(5)11-16-13(2)6-7-23-16/h6-8,12H,9-11H2,1-5H3,(H,18,22)
InChIKeyZVGGCUDSPWRUGM-UHFFFAOYSA-N
XLogP3.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 94125056
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 47042505
(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51960032
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-thiophen-3-ylpropanamide
CID 94028959
4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 86995154
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94101998
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028953
(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylpropanamide
CID 94028952

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (CID 51118288) is 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is Cc1cc(C)n(CC(C)CNC(=O)N(C)Cc2sccc2C)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is ZVGGCUDSPWRUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-12(10-21-15(4)8-14(3)19-21)9-18-17(22)20(5)11-16-13(2)6-7-23-16/h6-8,12H,9-11H2,1-5H3,(H,18,22).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 334.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 51118288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).