2-bromo-6-methoxybenzenecarbothioamide

C8H8BrNOS — CID 114882804

IUPAC2-bromo-6-methoxybenzenecarbothioamide
SMILESCOc1cccc(Br)c1C(N)=S
InChIInChI=1S/C8H8BrNOS/c1-11-6-4-2-3-5(9)7(6)8(10)12/h2-4H,1H3,(H2,10,12)
InChIKeySWTFNACOKOCAND-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.09
Rot. Bonds2

About 2-bromo-6-methoxybenzenecarbothioamide

2-bromo-6-methoxybenzenecarbothioamide (PubChem CID 114882804) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 2-bromo-6-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-methoxybenzenecarbothioamide
PubChem CID114882804
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name2-bromo-6-methoxybenzenecarbothioamide
SMILESCOc1cccc(Br)c1C(N)=S
InChIInChI=1S/C8H8BrNOS/c1-11-6-4-2-3-5(9)7(6)8(10)12/h2-4H,1H3,(H2,10,12)
InChIKeySWTFNACOKOCAND-UHFFFAOYSA-N
XLogP2.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.09
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-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
6-bromo-2-chloro-3-methoxybenzenecarbothioamide
CID 134589009
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853
2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
CID 114882842
2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
CID 114882826
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-amino-1-(2-bromo-6-methoxyphenyl)propan-1-one
CID 84709286
1-bromo-2-methoxybenzene;ethane
CID 91096433
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
2-bromo-N'-hydroxy-6-(2-methoxyphenoxy)benzenecarboximidamide
CID 114883406
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxybenzenecarbothioamide?
The IUPAC name of 2-bromo-6-methoxybenzenecarbothioamide (CID 114882804) is 2-bromo-6-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-methoxybenzenecarbothioamide?
The canonical SMILES for 2-bromo-6-methoxybenzenecarbothioamide is COc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-methoxybenzenecarbothioamide?
The InChIKey is SWTFNACOKOCAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c1-11-6-4-2-3-5(9)7(6)8(10)12/h2-4H,1H3,(H2,10,12).
What are the key properties of 2-bromo-6-methoxybenzenecarbothioamide?
2-bromo-6-methoxybenzenecarbothioamide has a molecular weight of 246.13 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxybenzenecarbothioamide is sourced from PubChem (CID 114882804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).