2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide

C13H19BrN2OS — CID 79533528

IUPAC2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Sc1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2OS/c1-4-16(5-2)13(17)9(3)18-12-8-10(14)6-7-11(12)15/h6-9H,4-5,15H2,1-3H3
InChIKeyTVJLHWXJWITUPV-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.38
Rot. Bonds5

About 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide

2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide (PubChem CID 79533528) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide
PubChem CID79533528
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Sc1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2OS/c1-4-16(5-2)13(17)9(3)18-12-8-10(14)6-7-11(12)15/h6-9H,4-5,15H2,1-3H3
InChIKeyTVJLHWXJWITUPV-UHFFFAOYSA-N
XLogP3.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenyl)sulfanyl-N,N-diethylpropanamide
CID 43117358
2-(5-amino-2-chlorophenyl)sulfanyl-N,N-diethylpropanamide
CID 79134085
2-(2-amino-4-bromophenyl)sulfanyl-N,N-dimethylpropanamide
CID 43306070
2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79533451
2-(4-bromophenyl)sulfanyl-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 78897361
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118
2-(4-amino-3-methylanilino)-N,N-diethylpropanamide
CID 113408308
methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate
CID 113373530
2-[2-(aminomethyl)-4-bromophenoxy]-N,N-diethylpropanamide
CID 43125653
2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
CID 83145220
N,N-diethyl-2-(4-hydroxynaphthalen-1-yl)sulfanylpropanamide
CID 115945257

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide?
The IUPAC name of 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide (CID 79533528) is 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide.
What is the SMILES notation for 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide?
The canonical SMILES for 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)Sc1cc(Br)ccc1N.
What is the InChIKey of 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide?
The InChIKey is TVJLHWXJWITUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-4-16(5-2)13(17)9(3)18-12-8-10(14)6-7-11(12)15/h6-9H,4-5,15H2,1-3H3.
What are the key properties of 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide?
2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide has a molecular weight of 331.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide is sourced from PubChem (CID 79533528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).