2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide

C13H9BrClNOS — CID 28602334

IUPAC2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H9BrClNOS/c14-10-7-8(15)5-6-12(10)17-11-4-2-1-3-9(11)13(16)18/h1-7H,(H2,16,18)
InChIKeyBZRIEFJJNHDKOO-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.53
Rot. Bonds3

About 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide

2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide (PubChem CID 28602334) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
PubChem CID28602334
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H9BrClNOS/c14-10-7-8(15)5-6-12(10)17-11-4-2-1-3-9(11)13(16)18/h1-7H,(H2,16,18)
InChIKeyBZRIEFJJNHDKOO-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-bromo-4-chloro-1-(2-chlorophenoxy)benzene
CID 169336335
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
2-bromo-4-chloro-1-[2-(chloromethyl)phenoxy]benzene
CID 28947283
5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62492869
2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331321
2-(4-bromophenoxy)benzenecarbothioamide
CID 28602302
2-(2-bromo-4-chlorophenoxy)-6-fluoroaniline
CID 60789446
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
CID 62924720

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide (CID 28602334) is 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide is NC(=S)c1ccccc1Oc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide?
The InChIKey is BZRIEFJJNHDKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-10-7-8(15)5-6-12(10)17-11-4-2-1-3-9(11)13(16)18/h1-7H,(H2,16,18).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide?
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide 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-bromo-4-chlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 28602334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).