4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide

C13H7Br2Cl2NOS — CID 107658112

IUPAC4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H7Br2Cl2NOS/c14-6-1-2-7(13(18)20)11(3-6)19-12-5-9(16)8(15)4-10(12)17/h1-5H,(H2,18,20)
InChIKeyGBBVOJDVJFJUFY-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.94
Rot. Bonds3

About 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide

4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide (PubChem CID 107658112) has the molecular formula C13H7Br2Cl2NOS and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
PubChem CID107658112
Molecular FormulaC13H7Br2Cl2NOS
Molecular Weight455.99 g/mol
Exact Mass452.80
IUPAC Name4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H7Br2Cl2NOS/c14-6-1-2-7(13(18)20)11(3-6)19-12-5-9(16)8(15)4-10(12)17/h1-5H,(H2,18,20)
InChIKeyGBBVOJDVJFJUFY-UHFFFAOYSA-N
XLogP5.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide 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-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
CID 81302587
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
3-(4-bromo-2,5-dichlorophenoxy)pyridine-2-carbothioamide
CID 107658134
1-[4-bromo-2-(4-bromo-2,5-dichlorophenoxy)phenyl]ethanol
CID 107659061
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarboximidamide
CID 107658488
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide
CID 112755573

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide (CID 107658112) is 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Br)cc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide?
The InChIKey is GBBVOJDVJFJUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2Cl2NOS/c14-6-1-2-7(13(18)20)11(3-6)19-12-5-9(16)8(15)4-10(12)17/h1-5H,(H2,18,20).
What are the key properties of 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide?
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide has a molecular weight of 455.99 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 107658112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).