1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea

C13H19BrN2O2S — CID 99836334

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCc1cc(NC(=O)N[C@H](C)C[S@@](C)=O)cc(C)c1Br
InChIInChI=1S/C13H19BrN2O2S/c1-8-5-11(6-9(2)12(8)14)16-13(17)15-10(3)7-19(4)18/h5-6,10H,7H2,1-4H3,(H2,15,16,17)/t10-,19-/m1/s1
InChIKeyGSFHZFYPPKSGBO-GIGQVBGESA-N
MW347.28 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea

1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99836334) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
PubChem CID99836334
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
SMILESCc1cc(NC(=O)N[C@H](C)C[S@@](C)=O)cc(C)c1Br
InChIInChI=1S/C13H19BrN2O2S/c1-8-5-11(6-9(2)12(8)14)16-13(17)15-10(3)7-19(4)18/h5-6,10H,7H2,1-4H3,(H2,15,16,17)/t10-,19-/m1/s1
InChIKeyGSFHZFYPPKSGBO-GIGQVBGESA-N
XLogP2.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea 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-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea
CID 113486517
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251
(2S)-2-amino-N-(4-bromo-3,5-dimethylphenyl)propanamide
CID 107574322
N-(4-bromo-3,5-dimethylphenyl)-2-(methylamino)propanamide
CID 107574214
(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
CID 107574189
N-(4-bromo-3,5-dimethylphenyl)-2-propylpentanamide
CID 107575057
1-(3,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890307
1-(3,5-dichloro-4-methylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110908088
2-amino-N-(4-bromo-3,5-dimethylphenyl)acetamide
CID 107574130
1-(5-fluoro-2-pyridinyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99599475
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 107576330
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea (CID 99836334) is 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea is Cc1cc(NC(=O)N[C@H](C)C[S@@](C)=O)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is GSFHZFYPPKSGBO-GIGQVBGESA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-8-5-11(6-9(2)12(8)14)16-13(17)15-10(3)7-19(4)18/h5-6,10H,7H2,1-4H3,(H2,15,16,17)/t10-,19-/m1/s1.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea?
1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 347.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99836334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).