O-(5-bromo-2-methylphenyl) carbamothioate

C8H8BrNOS — CID 154518622

IUPACO-(5-bromo-2-methylphenyl) carbamothioate
SMILESCc1ccc(Br)cc1OC(N)=S
InChIInChI=1S/C8H8BrNOS/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H2,10,12)
InChIKeyRFZVVPDRPJSJAZ-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.38
Rot. Bonds1

About O-(5-bromo-2-methylphenyl) carbamothioate

O-(5-bromo-2-methylphenyl) carbamothioate (PubChem CID 154518622) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is O-(5-bromo-2-methylphenyl) carbamothioate.

Molecular Properties

Compound NameO-(5-bromo-2-methylphenyl) carbamothioate
PubChem CID154518622
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC NameO-(5-bromo-2-methylphenyl) carbamothioate
SMILESCc1ccc(Br)cc1OC(N)=S
InChIInChI=1S/C8H8BrNOS/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H2,10,12)
InChIKeyRFZVVPDRPJSJAZ-UHFFFAOYSA-N
XLogP2.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.38
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-(5-bromo-2-methylphenoxy)propanethioamide
CID 107283881
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
4-bromo-2-(5-bromo-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 107284634
(5-bromo-2-methylphenoxy)boronic acid
CID 142782139
2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 107283905
6-(5-bromo-2-methylphenoxy)pyridine-2-carbothioamide
CID 107283847
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
2-(4-bromo-2-methylphenoxy)propanethioamide
CID 63216923
O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate
CID 59715418
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
2-amino-5-(5-bromo-2-methylphenoxy)pyridine-4-carboxamide
CID 114195729

Frequently Asked Questions

What is the IUPAC name of O-(5-bromo-2-methylphenyl) carbamothioate?
The IUPAC name of O-(5-bromo-2-methylphenyl) carbamothioate (CID 154518622) is O-(5-bromo-2-methylphenyl) carbamothioate.
What is the SMILES notation for O-(5-bromo-2-methylphenyl) carbamothioate?
The canonical SMILES for O-(5-bromo-2-methylphenyl) carbamothioate is Cc1ccc(Br)cc1OC(N)=S.
What is the InChIKey of O-(5-bromo-2-methylphenyl) carbamothioate?
The InChIKey is RFZVVPDRPJSJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H2,10,12).
What are the key properties of O-(5-bromo-2-methylphenyl) carbamothioate?
O-(5-bromo-2-methylphenyl) carbamothioate has a molecular weight of 246.13 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(5-bromo-2-methylphenyl) carbamothioate is sourced from PubChem (CID 154518622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).