2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide

C13H8BrCl2NOS — CID 114882922

IUPAC2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8BrCl2NOS/c14-8-2-1-3-11(12(8)13(17)19)18-7-4-5-9(15)10(16)6-7/h1-6H,(H2,17,19)
InChIKeyOFLICKCXIHKHBT-UHFFFAOYSA-N
MW377.09 g/mol
LogP5.18
Rot. Bonds3

About 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide

2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide (PubChem CID 114882922) has the molecular formula C13H8BrCl2NOS and a molecular weight of 377.09 g/mol. Its IUPAC name is 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
PubChem CID114882922
Molecular FormulaC13H8BrCl2NOS
Molecular Weight377.09 g/mol
Exact Mass374.89
IUPAC Name2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8BrCl2NOS/c14-8-2-1-3-11(12(8)13(17)19)18-7-4-5-9(15)10(16)6-7/h1-6H,(H2,17,19)
InChIKeyOFLICKCXIHKHBT-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-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
CID 114882842
2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
CID 55079385
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049
2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide
CID 81332264
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide (CID 114882922) is 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide is NC(=S)c1c(Br)cccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide?
The InChIKey is OFLICKCXIHKHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NOS/c14-8-2-1-3-11(12(8)13(17)19)18-7-4-5-9(15)10(16)6-7/h1-6H,(H2,17,19).
What are the key properties of 2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide?
2-bromo-6-(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-6-(3,4-dichlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 114882922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).