2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide

C15H14BrNOS — CID 114882842

IUPAC2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
SMILESCCc1ccc(Oc2cccc(Br)c2C(N)=S)cc1
InChIInChI=1S/C15H14BrNOS/c1-2-10-6-8-11(9-7-10)18-13-5-3-4-12(16)14(13)15(17)19/h3-9H,2H2,1H3,(H2,17,19)
InChIKeyPGZHSYLIEBNNLL-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.44
Rot. Bonds4

About 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide

2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide (PubChem CID 114882842) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
PubChem CID114882842
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
SMILESCCc1ccc(Oc2cccc(Br)c2C(N)=S)cc1
InChIInChI=1S/C15H14BrNOS/c1-2-10-6-8-11(9-7-10)18-13-5-3-4-12(16)14(13)15(17)19/h3-9H,2H2,1H3,(H2,17,19)
InChIKeyPGZHSYLIEBNNLL-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.44
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-(4-butylphenoxy)benzenecarbothioamide
CID 114882979
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-(4-ethylphenoxy)-6-fluorobenzenecarboximidamide
CID 79520315
2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920
2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
CID 114882826
2-bromo-6-[4-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107708988
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
CID 107108780
2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide (CID 114882842) is 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide is CCc1ccc(Oc2cccc(Br)c2C(N)=S)cc1.
What is the InChIKey of 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide?
The InChIKey is PGZHSYLIEBNNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-2-10-6-8-11(9-7-10)18-13-5-3-4-12(16)14(13)15(17)19/h3-9H,2H2,1H3,(H2,17,19).
What are the key properties of 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide?
2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide has a molecular weight of 336.25 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 114882842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).