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

C15H13BrClNO2S — CID 102724204

IUPAC4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide
SMILESCOc1ccc(Br)cc1COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H13BrClNO2S/c1-19-14-5-2-10(16)6-9(14)8-20-11-3-4-12(15(18)21)13(17)7-11/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyCRUPJPBVVNVUMS-UHFFFAOYSA-N
MW386.70 g/mol
LogP4.32
Rot. Bonds5

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

4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide (PubChem CID 102724204) has the molecular formula C15H13BrClNO2S and a molecular weight of 386.70 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide
PubChem CID102724204
Molecular FormulaC15H13BrClNO2S
Molecular Weight386.70 g/mol
Exact Mass384.95
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide
SMILESCOc1ccc(Br)cc1COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H13BrClNO2S/c1-19-14-5-2-10(16)6-9(14)8-20-11-3-4-12(15(18)21)13(17)7-11/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyCRUPJPBVVNVUMS-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

4-[(5-bromo-2-methoxyphenyl)methoxy]phenol
CID 54971308
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882
5-[(5-bromo-2-methoxyphenyl)methoxy]-2-chloro-1,3-dimethylbenzene
CID 63458388
2-bromo-4-[(5-bromo-2-methoxyphenyl)methoxy]-1-fluorobenzene
CID 83233054
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide (CID 102724204) is 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide is COc1ccc(Br)cc1COc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide?
The InChIKey is CRUPJPBVVNVUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2S/c1-19-14-5-2-10(16)6-9(14)8-20-11-3-4-12(15(18)21)13(17)7-11/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide?
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-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-[(5-bromo-2-methoxyphenyl)methoxy]-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 102724204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).