1-(2-bromo-4-methylphenyl)-3-methylthiourea

C9H11BrN2S — CID 7941197

IUPAC1-(2-bromo-4-methylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C9H11BrN2S/c1-6-3-4-8(7(10)5-6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyUPIJDCVOSLAHNQ-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.67
Rot. Bonds1

About 1-(2-bromo-4-methylphenyl)-3-methylthiourea

1-(2-bromo-4-methylphenyl)-3-methylthiourea (PubChem CID 7941197) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-methylthiourea
PubChem CID7941197
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name1-(2-bromo-4-methylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C9H11BrN2S/c1-6-3-4-8(7(10)5-6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyUPIJDCVOSLAHNQ-UHFFFAOYSA-N
XLogP2.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-methylphenyl)benzenecarbothioamide
CID 102044328
1-(2-hydroxy-5-methylphenyl)-3-methylthiourea
CID 12751497
1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea
CID 116509575
1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364985
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
1-(2-bromo-4-methylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108991373
N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
CID 54784813
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
1-(3-bromo-2-methylphenyl)-3-methylthiourea
CID 103638933
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-cyclopentylacetamide
CID 54786588

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-methylthiourea?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-methylthiourea (CID 7941197) is 1-(2-bromo-4-methylphenyl)-3-methylthiourea.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-methylthiourea?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-methylthiourea is CNC(=S)Nc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-methylthiourea?
The InChIKey is UPIJDCVOSLAHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-6-3-4-8(7(10)5-6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13).
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-methylthiourea?
1-(2-bromo-4-methylphenyl)-3-methylthiourea has a molecular weight of 259.17 g/mol, XLogP of 2.67, 1 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-methylthiourea is sourced from PubChem (CID 7941197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).