[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C16H23BrN2OS2 — CID 7841284

IUPAC[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCC[C@H](NC(=O)CSC(=S)N(CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2OS2/c1-4-14(12-7-9-13(17)10-8-12)18-15(20)11-22-16(21)19(5-2)6-3/h7-10,14H,4-6,11H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyFRILEUHTQCNNCJ-AWEZNQCLSA-N
MW403.41 g/mol
LogP4.38
Rot. Bonds7

About [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 7841284) has the molecular formula C16H23BrN2OS2 and a molecular weight of 403.41 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID7841284
Molecular FormulaC16H23BrN2OS2
Molecular Weight403.41 g/mol
Exact Mass402.04
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCC[C@H](NC(=O)CSC(=S)N(CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2OS2/c1-4-14(12-7-9-13(17)10-8-12)18-15(20)11-22-16(21)19(5-2)6-3/h7-10,14H,4-6,11H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyFRILEUHTQCNNCJ-AWEZNQCLSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-[methyl(propan-2-yl)amino]acetamide
CID 47123202
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide
CID 46418106
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]-2-(tert-butylamino)acetamide
CID 112723289
2-[1-(4-bromophenyl)propylamino]-N,N-diethylpropanamide
CID 43425684
N-[1-(4-bromophenyl)propyl]-2-(cyclopropylmethylamino)acetamide
CID 60867633
N-[1-(4-bromophenyl)propyl]-2-(2-methoxyethylamino)acetamide
CID 78914131
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8520427
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
3,5-dibromo-N-[1-(4-bromophenyl)propyl]benzamide
CID 107980228

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 7841284) is [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CC[C@H](NC(=O)CSC(=S)N(CC)CC)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is FRILEUHTQCNNCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23BrN2OS2/c1-4-14(12-7-9-13(17)10-8-12)18-15(20)11-22-16(21)19(5-2)6-3/h7-10,14H,4-6,11H2,1-3H3,(H,18,20)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 403.41 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).