2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide

C12H16BrNO2S — CID 107278259

IUPAC2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
SMILESCC(C)OCCOc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-8(2)15-5-6-16-9-3-4-10(12(14)17)11(13)7-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,17)
InChIKeyMGECMAFLJTUXAS-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.89
Rot. Bonds6

About 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide

2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide (PubChem CID 107278259) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
PubChem CID107278259
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
SMILESCC(C)OCCOc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrNO2S/c1-8(2)15-5-6-16-9-3-4-10(12(14)17)11(13)7-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,17)
InChIKeyMGECMAFLJTUXAS-UHFFFAOYSA-N
XLogP2.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.89
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-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 107278359
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
CID 107278327
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
ethyl 2-amino-5-(2-propan-2-yloxyethoxy)benzoate
CID 61307579
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877115
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
CID 43291189

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide (CID 107278259) is 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide is CC(C)OCCOc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide?
The InChIKey is MGECMAFLJTUXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(2)15-5-6-16-9-3-4-10(12(14)17)11(13)7-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,17).
What are the key properties of 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide?
2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide has a molecular weight of 318.24 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 107278259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).