3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

C13H18BrNO2S — CID 106447645

IUPAC3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9(2)8-16-5-6-17-12-4-3-10(13(15)18)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyFUUNYTQURSPSNX-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.13
Rot. Bonds7

About 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide

3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (PubChem CID 106447645) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
PubChem CID106447645
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9(2)8-16-5-6-17-12-4-3-10(13(15)18)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyFUUNYTQURSPSNX-UHFFFAOYSA-N
XLogP3.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
CID 106447647
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (CID 106447645) is 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is CC(C)COCCOc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is FUUNYTQURSPSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(2)8-16-5-6-17-12-4-3-10(13(15)18)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 332.26 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 106447645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).