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

C13H18BrNO2S — CID 107278452

IUPAC2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-9(2)8-16-5-6-17-10-3-4-11(13(15)18)12(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyCGCUFRVDGRDRMI-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.13
Rot. Bonds7

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

2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (PubChem CID 107278452) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
PubChem CID107278452
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-9(2)8-16-5-6-17-10-3-4-11(13(15)18)12(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyCGCUFRVDGRDRMI-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

2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
CID 107278259
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 107278359
2-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104563174
2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
CID 106452864
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide (CID 107278452) is 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is CC(C)COCCOc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is CGCUFRVDGRDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(2)8-16-5-6-17-10-3-4-11(13(15)18)12(14)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide?
2-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 2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).