O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate

C9H9Br2NOS — CID 2824636

IUPACO-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate
SMILESCOC(=S)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C9H9Br2NOS/c1-5-3-6(10)8(7(11)4-5)12-9(14)13-2/h3-4H,1-2H3,(H,12,14)
InChIKeyIQWGAYQPTAXQNI-UHFFFAOYSA-N
MW339.05 g/mol
LogP3.86
Rot. Bonds1

About O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate

O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate (PubChem CID 2824636) has the molecular formula C9H9Br2NOS and a molecular weight of 339.05 g/mol. Its IUPAC name is O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate
PubChem CID2824636
Molecular FormulaC9H9Br2NOS
Molecular Weight339.05 g/mol
Exact Mass336.88
IUPAC NameO-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate
SMILESCOC(=S)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C9H9Br2NOS/c1-5-3-6(10)8(7(11)4-5)12-9(14)13-2/h3-4H,1-2H3,(H,12,14)
InChIKeyIQWGAYQPTAXQNI-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-4-methylphenylthiourea
CID 4011538
N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 2824625
(2,6-Dibromo-4-methylphenyl)thiourea
CID 2732132
N-(2,6-dibromo-4-methylphenyl)acetamide
CID 329552
4-(2,6-Dibromo-4-methylphenyl)-3-thiosemicarbazide
CID 2824626
N-(2,6-dibromophenyl)benzenecarbothioamide
CID 134857773
[2,6-Dibromo-4-(trifluoromethyl)phenyl]thiourea
CID 169356103
N-(2,6-dibromo-4-methylphenyl)-1-diphenylphosphorylmethanethioamide
CID 2779940
N-(2-bromo-4-methylphenyl)ethanethioamide
CID 3801654
N-(2,6-dibromo-4-ethylphenyl)acetamide
CID 21064560
2,6-dibromo-N,4-dimethylaniline
CID 21529679
N-(2-bromo-4-methylphenyl)methanethioamide
CID 23047572

Frequently Asked Questions

What is the IUPAC name of O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate?
The IUPAC name of O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate (CID 2824636) is O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate.
What is the SMILES notation for O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate?
The canonical SMILES for O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate is COC(=S)Nc1c(Br)cc(C)cc1Br.
What is the InChIKey of O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate?
The InChIKey is IQWGAYQPTAXQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NOS/c1-5-3-6(10)8(7(11)4-5)12-9(14)13-2/h3-4H,1-2H3,(H,12,14).
What are the key properties of O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate?
O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate has a molecular weight of 339.05 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate is sourced from PubChem (CID 2824636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).