5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide

C15H22BrNOS — CID 83144919

IUPAC5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
SMILESCCCCC(CC)COc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H22BrNOS/c1-3-5-6-11(4-2)10-18-14-8-7-12(16)9-13(14)15(17)19/h7-9,11H,3-6,10H2,1-2H3,(H2,17,19)
InChIKeyZXRSHHDEWJELHQ-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.68
Rot. Bonds8

About 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide

5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide (PubChem CID 83144919) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
PubChem CID83144919
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
SMILESCCCCC(CC)COc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H22BrNOS/c1-3-5-6-11(4-2)10-18-14-8-7-12(16)9-13(14)15(17)19/h7-9,11H,3-6,10H2,1-2H3,(H2,17,19)
InChIKeyZXRSHHDEWJELHQ-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.68
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

1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
CID 81303744
4-bromo-2-(2-ethylhexoxy)benzenecarboximidamide
CID 114904815
1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
CID 63420992
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
2-(2-ethylhexoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930160
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
3-bromo-4-(2-ethylhexoxy)-N'-hydroxybenzenecarboximidamide
CID 82798762

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide (CID 83144919) is 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide is CCCCC(CC)COc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide?
The InChIKey is ZXRSHHDEWJELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-3-5-6-11(4-2)10-18-14-8-7-12(16)9-13(14)15(17)19/h7-9,11H,3-6,10H2,1-2H3,(H2,17,19).
What are the key properties of 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide?
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide has a molecular weight of 344.32 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide is sourced from PubChem (CID 83144919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).