(4-bromo-3,5-dimethylphenyl)thiourea

C9H11BrN2S — CID 50880536

IUPAC(4-bromo-3,5-dimethylphenyl)thiourea
SMILESCc1cc(NC(N)=S)cc(C)c1Br
InChIInChI=1S/C9H11BrN2S/c1-5-3-7(12-9(11)13)4-6(2)8(5)10/h3-4H,1-2H3,(H3,11,12,13)
InChIKeyYXZLXZIDXBIPGX-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.72
Rot. Bonds1

About (4-bromo-3,5-dimethylphenyl)thiourea

(4-bromo-3,5-dimethylphenyl)thiourea (PubChem CID 50880536) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylphenyl)thiourea
PubChem CID50880536
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name(4-bromo-3,5-dimethylphenyl)thiourea
SMILESCc1cc(NC(N)=S)cc(C)c1Br
InChIInChI=1S/C9H11BrN2S/c1-5-3-7(12-9(11)13)4-6(2)8(5)10/h3-4H,1-2H3,(H3,11,12,13)
InChIKeyYXZLXZIDXBIPGX-UHFFFAOYSA-N
XLogP2.72
TPSA38.05 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 ≤ 52.72
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

2-amino-N-(4-bromo-3,5-dimethylphenyl)acetamide
CID 107574130
(4-chloro-3-methylphenyl)thiourea
CID 88635123
1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
CID 107579098
(2S)-2-amino-N-(4-bromo-3,5-dimethylphenyl)propanamide
CID 107574322
(3-bromo-5-chlorophenyl)thiourea
CID 131211224
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
(3-amino-4-bromophenyl)thiourea
CID 91875495
(2,4,6-trimethylphenyl)thiourea
CID 2731118
[3-methyl-5-(trifluoromethoxy)phenyl]thiourea
CID 169357163
2-amino-N-(4-bromo-3,5-dimethylphenyl)-4-methoxybutanamide
CID 107574238

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylphenyl)thiourea?
The IUPAC name of (4-bromo-3,5-dimethylphenyl)thiourea (CID 50880536) is (4-bromo-3,5-dimethylphenyl)thiourea.
What is the SMILES notation for (4-bromo-3,5-dimethylphenyl)thiourea?
The canonical SMILES for (4-bromo-3,5-dimethylphenyl)thiourea is Cc1cc(NC(N)=S)cc(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylphenyl)thiourea?
The InChIKey is YXZLXZIDXBIPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-5-3-7(12-9(11)13)4-6(2)8(5)10/h3-4H,1-2H3,(H3,11,12,13).
What are the key properties of (4-bromo-3,5-dimethylphenyl)thiourea?
(4-bromo-3,5-dimethylphenyl)thiourea has a molecular weight of 259.17 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 50880536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).