5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide

C13H9BrClNOS — CID 114892206

IUPAC5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9BrClNOS/c14-8-4-5-12(11(6-8)13(16)18)17-10-3-1-2-9(15)7-10/h1-7H,(H2,16,18)
InChIKeyOOAOENUVSHLMKB-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.53
Rot. Bonds3

About 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide

5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide (PubChem CID 114892206) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
PubChem CID114892206
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9BrClNOS/c14-8-4-5-12(11(6-8)13(16)18)17-10-3-1-2-9(15)7-10/h1-7H,(H2,16,18)
InChIKeyOOAOENUVSHLMKB-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

5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
5-bromo-2-(3-chlorophenoxy)benzenecarboximidamide
CID 114893186
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanol
CID 82970527
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanamine
CID 82975717
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide (CID 114892206) is 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1Oc1cccc(Cl)c1.
What is the InChIKey of 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide?
The InChIKey is OOAOENUVSHLMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-8-4-5-12(11(6-8)13(16)18)17-10-3-1-2-9(15)7-10/h1-7H,(H2,16,18).
What are the key properties of 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide?
5-bromo-2-(3-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 5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 114892206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).