1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea

C13H20N2O3S — CID 110774671

IUPAC1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)CNC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)9-14-12(16)15-10-5-7-11(8-6-10)19(4,17)18/h5-8H,9H2,1-4H3,(H2,14,15,16)
InChIKeyMZDODZRFHPHTAI-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.26
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea

1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea (PubChem CID 110774671) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
PubChem CID110774671
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)CNC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)9-14-12(16)15-10-5-7-11(8-6-10)19(4,17)18/h5-8H,9H2,1-4H3,(H2,14,15,16)
InChIKeyMZDODZRFHPHTAI-UHFFFAOYSA-N
XLogP2.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminophenyl)-3-(2,2-dimethylpropyl)urea
CID 61167083
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
1-(2,2-dimethylpropyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341881
2-amino-2-methyl-N-(4-methylsulfonylphenyl)propanamide
CID 61264590
2-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]acetamide
CID 43328952
3-amino-3-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 64683356
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 47038984
2-methyl-2-(methylamino)-N-(4-methylsulfonylphenyl)propanamide
CID 55121970
3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide
CID 43146371
2-(ethylamino)-2-methyl-N-(4-methylsulfonylphenyl)propanamide
CID 55121565
1-[(4-cyclopropylphenyl)methyl]-3-(4-methylsulfonylphenyl)urea
CID 119047504
1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
CID 130447494

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea (CID 110774671) is 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea is CC(C)(C)CNC(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea?
The InChIKey is MZDODZRFHPHTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,3)9-14-12(16)15-10-5-7-11(8-6-10)19(4,17)18/h5-8H,9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea?
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea has a molecular weight of 284.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 110774671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).