2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide

C13H8BrCl2NOS — CID 107278354

IUPAC2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C13H8BrCl2NOS/c14-10-5-7(1-3-9(10)13(17)19)18-8-2-4-11(15)12(16)6-8/h1-6H,(H2,17,19)
InChIKeyJQDUCPYNEXILIK-UHFFFAOYSA-N
MW377.09 g/mol
LogP5.18
Rot. Bonds3

About 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide

2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide (PubChem CID 107278354) has the molecular formula C13H8BrCl2NOS and a molecular weight of 377.09 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
PubChem CID107278354
Molecular FormulaC13H8BrCl2NOS
Molecular Weight377.09 g/mol
Exact Mass374.89
IUPAC Name2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C13H8BrCl2NOS/c14-10-5-7(1-3-9(10)13(17)19)18-8-2-4-11(15)12(16)6-8/h1-6H,(H2,17,19)
InChIKeyJQDUCPYNEXILIK-UHFFFAOYSA-N
XLogP5.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.09
LogP ≤ 55.18
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-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
CID 107278297
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
2-bromo-4,5-dichlorobenzenecarbothioamide
CID 134588977

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide (CID 107278354) is 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide?
The InChIKey is JQDUCPYNEXILIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NOS/c14-10-5-7(1-3-9(10)13(17)19)18-8-2-4-11(15)12(16)6-8/h1-6H,(H2,17,19).
What are the key properties of 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide?
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide has a molecular weight of 377.09 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 107278354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).