2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide

C14H19BrN2O2S — CID 83145220

IUPAC2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2O2S/c1-4-17(5-2)14(18)9(3)19-12-7-6-10(15)8-11(12)13(16)20/h6-9H,4-5H2,1-3H3,(H2,16,20)
InChIKeyGBHUPRPCJLTRMM-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.72
Rot. Bonds6

About 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide

2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide (PubChem CID 83145220) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
PubChem CID83145220
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2O2S/c1-4-17(5-2)14(18)9(3)19-12-7-6-10(15)8-11(12)13(16)20/h6-9H,4-5H2,1-3H3,(H2,16,20)
InChIKeyGBHUPRPCJLTRMM-UHFFFAOYSA-N
XLogP2.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide 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

2-[2-(aminomethyl)-4-bromophenoxy]-N,N-diethylpropanamide
CID 43125653
2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
CID 83136097
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide
CID 102724136
2-(2-acetyl-4-aminophenoxy)-N,N-diethylpropanamide
CID 116540885
5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
CID 114892284
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
2-[(6-bromo-2-chloro-3-pyridinyl)oxy]-N,N-diethylpropanamide
CID 12906196
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
CID 83146158
2-(2-bromo-5-fluorophenoxy)-N,N-diethylpropanamide
CID 81494846
2-[5-(2-aminoethyl)-2-methoxyphenoxy]-N,N-diethylpropanamide
CID 60905451
3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
CID 82914083

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide?
The IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide (CID 83145220) is 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide.
What is the SMILES notation for 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide?
The canonical SMILES for 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)Oc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide?
The InChIKey is GBHUPRPCJLTRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-4-17(5-2)14(18)9(3)19-12-7-6-10(15)8-11(12)13(16)20/h6-9H,4-5H2,1-3H3,(H2,16,20).
What are the key properties of 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide?
2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide has a molecular weight of 359.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide is sourced from PubChem (CID 83145220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).