4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide

C15H13BrClNO2S — CID 65322766

IUPAC4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
SMILESCOc1ccc(Br)c(COc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C15H13BrClNO2S/c1-19-11-3-4-12(16)10(6-11)8-20-14-5-2-9(15(18)21)7-13(14)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyBORODKRELJRGPR-UHFFFAOYSA-N
MW386.70 g/mol
LogP4.32
Rot. Bonds5

About 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide

4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide (PubChem CID 65322766) has the molecular formula C15H13BrClNO2S and a molecular weight of 386.70 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
PubChem CID65322766
Molecular FormulaC15H13BrClNO2S
Molecular Weight386.70 g/mol
Exact Mass384.95
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
SMILESCOc1ccc(Br)c(COc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C15H13BrClNO2S/c1-19-11-3-4-12(16)10(6-11)8-20-14-5-2-9(15(18)21)7-13(14)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyBORODKRELJRGPR-UHFFFAOYSA-N
XLogP4.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.70
LogP ≤ 54.32
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

3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 65323381
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882
3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline
CID 65322559
1-bromo-2-[(2,3-dichlorophenoxy)methyl]-4-methoxybenzene
CID 65326523
3-[(2-bromo-5-methoxyphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657260
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 61389078
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-fluoroaniline
CID 65322224
[2-[(2-bromo-5-methoxyphenyl)methoxy]-3,5-dichlorophenyl]methanol
CID 65322928
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide (CID 65322766) is 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide is COc1ccc(Br)c(COc2ccc(C(N)=S)cc2Cl)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide?
The InChIKey is BORODKRELJRGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2S/c1-19-11-3-4-12(16)10(6-11)8-20-14-5-2-9(15(18)21)7-13(14)17/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide?
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide has a molecular weight of 386.70 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 65322766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).