1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea

C13H19BrN2O — CID 51928198

IUPAC1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
SMILESCCC[C@H](C)NC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-4-5-10(3)15-13(17)16-12-7-6-9(2)8-11(12)14/h6-8,10H,4-5H2,1-3H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyTZMDBVUQFILOJV-JTQLQIEISA-N
MW299.21 g/mol
LogP4.07
Rot. Bonds4

About 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea

1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea (PubChem CID 51928198) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
PubChem CID51928198
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
SMILESCCC[C@H](C)NC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-4-5-10(3)15-13(17)16-12-7-6-9(2)8-11(12)14/h6-8,10H,4-5H2,1-3H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyTZMDBVUQFILOJV-JTQLQIEISA-N
XLogP4.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
1-(2-bromo-4-methylphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473082
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442947
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
N-(2-bromo-4-methylphenyl)-N'-(1-hydroxypropan-2-yl)oxamide
CID 47228982
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
1-(2-bromo-4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 47195644
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea (CID 51928198) is 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea is CCC[C@H](C)NC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea?
The InChIKey is TZMDBVUQFILOJV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-4-5-10(3)15-13(17)16-12-7-6-9(2)8-11(12)14/h6-8,10H,4-5H2,1-3H3,(H2,15,16,17)/t10-/m0/s1.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea?
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea has a molecular weight of 299.21 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea is sourced from PubChem (CID 51928198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).