2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide

C13H9BrClNOS — CID 55079385

IUPAC2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Oc1ccccc1Br
InChIInChI=1S/C13H9BrClNOS/c14-8-4-1-2-6-10(8)17-11-7-3-5-9(15)12(11)13(16)18/h1-7H,(H2,16,18)
InChIKeyBSWXABHNFIAAOZ-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.53
Rot. Bonds3

About 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide

2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide (PubChem CID 55079385) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
PubChem CID55079385
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Oc1ccccc1Br
InChIInChI=1S/C13H9BrClNOS/c14-8-4-1-2-6-10(8)17-11-7-3-5-9(15)12(11)13(16)18/h1-7H,(H2,16,18)
InChIKeyBSWXABHNFIAAOZ-UHFFFAOYSA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 54.53
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-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
2-chloro-6-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62495368
2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide
CID 81332264
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
CID 62497559
4-(2-carbamothioyl-3-chlorophenoxy)benzamide
CID 62495878
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
1-bromo-2-(2-bromophenoxy)benzene
CID 3465096
2-chloro-6-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346149

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide (CID 55079385) is 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide is NC(=S)c1c(Cl)cccc1Oc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide?
The InChIKey is BSWXABHNFIAAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-8-4-1-2-6-10(8)17-11-7-3-5-9(15)12(11)13(16)18/h1-7H,(H2,16,18).
What are the key properties of 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide?
2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide has a molecular weight of 342.65 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 55079385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).