4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide

C13H9BrClNOS — CID 62947645

IUPAC4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2Br)cc1Cl
InChIInChI=1S/C13H9BrClNOS/c14-10-3-1-2-4-12(10)17-8-5-6-9(13(16)18)11(15)7-8/h1-7H,(H2,16,18)
InChIKeyGAEVSMVQRLJDDB-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.53
Rot. Bonds3

About 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide

4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide (PubChem CID 62947645) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
PubChem CID62947645
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2Br)cc1Cl
InChIInChI=1S/C13H9BrClNOS/c14-10-3-1-2-4-12(10)17-8-5-6-9(13(16)18)11(15)7-8/h1-7H,(H2,16,18)
InChIKeyGAEVSMVQRLJDDB-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'}

Analyze 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
CID 55079385
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 63518585

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide (CID 62947645) is 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide is NC(=S)c1ccc(Oc2ccccc2Br)cc1Cl.
What is the InChIKey of 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide?
The InChIKey is GAEVSMVQRLJDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-10-3-1-2-4-12(10)17-8-5-6-9(13(16)18)11(15)7-8/h1-7H,(H2,16,18).
What are the key properties of 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide?
4-(2-bromophenoxy)-2-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 4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 62947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).