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

C9H11BrN2S — CID 103638933

IUPAC1-(3-bromo-2-methylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cccc(Br)c1C
InChIInChI=1S/C9H11BrN2S/c1-6-7(10)4-3-5-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyCFAGKQYXTHYZOJ-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.67
Rot. Bonds1

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

1-(3-bromo-2-methylphenyl)-3-methylthiourea (PubChem CID 103638933) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-methylthiourea
PubChem CID103638933
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name1-(3-bromo-2-methylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cccc(Br)c1C
InChIInChI=1S/C9H11BrN2S/c1-6-7(10)4-3-5-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyCFAGKQYXTHYZOJ-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

1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea
CID 4276839
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(2-bromo-3-methylphenyl)-3-methylthiourea
CID 89328115
1-(2-hydroxy-3-methylphenyl)-3-methylthiourea
CID 131089096
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
N-(3-bromo-2-methylphenyl)-2-hydroxyacetamide
CID 123237382
N,3-dibromo-2-methylaniline
CID 155755469
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
N-(3-bromo-2-methylphenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119706176

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methylthiourea?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methylthiourea (CID 103638933) is 1-(3-bromo-2-methylphenyl)-3-methylthiourea.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-methylthiourea?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-methylthiourea is CNC(=S)Nc1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-methylthiourea?
The InChIKey is CFAGKQYXTHYZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-6-7(10)4-3-5-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13).
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-methylthiourea?
1-(3-bromo-2-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-(3-bromo-2-methylphenyl)-3-methylthiourea is sourced from PubChem (CID 103638933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).