ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate

C15H20BrNO3S — CID 83136096

IUPACethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H20BrNO3S/c1-2-19-14(18)6-4-3-5-9-20-13-8-7-11(16)10-12(13)15(17)21/h7-8,10H,2-6,9H2,1H3,(H2,17,21)
InChIKeyKPIJYHFHJPNTJL-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.59
Rot. Bonds9

About ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate

ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate (PubChem CID 83136096) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
PubChem CID83136096
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Nameethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H20BrNO3S/c1-2-19-14(18)6-4-3-5-9-20-13-8-7-11(16)10-12(13)15(17)21/h7-8,10H,2-6,9H2,1H3,(H2,17,21)
InChIKeyKPIJYHFHJPNTJL-UHFFFAOYSA-N
XLogP3.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
CID 83146158
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854349
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate?
The IUPAC name of ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate (CID 83136096) is ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate.
What is the SMILES notation for ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate?
The canonical SMILES for ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate is CCOC(=O)CCCCCOc1ccc(Br)cc1C(N)=S.
What is the InChIKey of ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate?
The InChIKey is KPIJYHFHJPNTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-2-19-14(18)6-4-3-5-9-20-13-8-7-11(16)10-12(13)15(17)21/h7-8,10H,2-6,9H2,1H3,(H2,17,21).
What are the key properties of ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate?
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate has a molecular weight of 374.30 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate is sourced from PubChem (CID 83136096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).