5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide

C15H13Br2NO2S — CID 83135882

IUPAC5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(Br)c(COc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C15H13Br2NO2S/c1-19-11-3-4-13(17)9(6-11)8-20-14-5-2-10(16)7-12(14)15(18)21/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyJCWHHRHWUNRMHY-UHFFFAOYSA-N
MW431.15 g/mol
LogP4.43
Rot. Bonds5

About 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide

5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide (PubChem CID 83135882) has the molecular formula C15H13Br2NO2S and a molecular weight of 431.15 g/mol. Its IUPAC name is 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
PubChem CID83135882
Molecular FormulaC15H13Br2NO2S
Molecular Weight431.15 g/mol
Exact Mass428.90
IUPAC Name5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(Br)c(COc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C15H13Br2NO2S/c1-19-11-3-4-13(17)9(6-11)8-20-14-5-2-10(16)7-12(14)15(18)21/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyJCWHHRHWUNRMHY-UHFFFAOYSA-N
XLogP4.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
CID 65322766
(1R)-1-[5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanamine
CID 65322330
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 65323381
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-fluoroaniline
CID 65322224
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724204
5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide
CID 83145832
2-[(2-bromo-5-methoxyphenyl)methoxy]-5-fluoroaniline
CID 65322510
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide (CID 83135882) is 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide is COc1ccc(Br)c(COc2ccc(Br)cc2C(N)=S)c1.
What is the InChIKey of 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
The InChIKey is JCWHHRHWUNRMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2S/c1-19-11-3-4-13(17)9(6-11)8-20-14-5-2-10(16)7-12(14)15(18)21/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide has a molecular weight of 431.15 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 83135882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).