3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide

C14H19BrN2O2S — CID 46418106

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide
SMILESCCC(NC(=O)CCSCC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O2S/c1-2-12(10-3-5-11(15)6-4-10)17-14(19)7-8-20-9-13(16)18/h3-6,12H,2,7-9H2,1H3,(H2,16,18)(H,17,19)
InChIKeyLVMGXTOJRZCPPX-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.62
Rot. Bonds8

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide (PubChem CID 46418106) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide
PubChem CID46418106
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide
SMILESCCC(NC(=O)CCSCC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O2S/c1-2-12(10-3-5-11(15)6-4-10)17-14(19)7-8-20-9-13(16)18/h3-6,12H,2,7-9H2,1H3,(H2,16,18)(H,17,19)
InChIKeyLVMGXTOJRZCPPX-UHFFFAOYSA-N
XLogP2.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
CID 7977559
N-[1-(4-bromophenyl)propyl]-2-(cyclopropylmethylamino)acetamide
CID 60867633
1-[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 9443034
N-[1-(4-bromophenyl)propyl]-2-(tert-butylamino)acetamide
CID 112723289
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841284
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
N-[1-(4-bromophenyl)propyl]-2-(2-methoxyethylamino)acetamide
CID 78914131
N-[1-(4-bromophenyl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47123202
N-[1-(4-bromophenyl)propyl]-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 17458434
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
CID 8010160
N-[1-(4-bromophenyl)propyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 18277506

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide (CID 46418106) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide is CCC(NC(=O)CCSCC(N)=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide?
The InChIKey is LVMGXTOJRZCPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-2-12(10-3-5-11(15)6-4-10)17-14(19)7-8-20-9-13(16)18/h3-6,12H,2,7-9H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide has a molecular weight of 359.29 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide is sourced from PubChem (CID 46418106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).