S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate

C14H19BrN2O2S — CID 146404417

IUPACS-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate
SMILESCC(C)(Br)C(=O)SCc1ccc(C(=O)NCCN)cc1
InChIInChI=1S/C14H19BrN2O2S/c1-14(2,15)13(19)20-9-10-3-5-11(6-4-10)12(18)17-8-7-16/h3-6H,7-9,16H2,1-2H3,(H,17,18)
InChIKeyVUSYDSLWQHWXFP-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.31
Rot. Bonds6

About S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate

S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate (PubChem CID 146404417) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate.

Molecular Properties

Compound NameS-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate
PubChem CID146404417
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC NameS-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate
SMILESCC(C)(Br)C(=O)SCc1ccc(C(=O)NCCN)cc1
InChIInChI=1S/C14H19BrN2O2S/c1-14(2,15)13(19)20-9-10-3-5-11(6-4-10)12(18)17-8-7-16/h3-6H,7-9,16H2,1-2H3,(H,17,18)
InChIKeyVUSYDSLWQHWXFP-UHFFFAOYSA-N
XLogP2.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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acetic acid;N-(2-aminoethyl)-4-(hydroxymethyl)benzamide
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N-(2-aminoethyl)-4-[(propanoylamino)methyl]benzamide
CID 39162903
N-(2-aminoethyl)benzamide;ethane
CID 143976252
4-(aminomethyl)-N-[3-(2,2-dimethylpropanoylamino)propyl]benzamide
CID 82097324
4-(2-aminoethyl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65107141
N-(2-aminoethyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 84613589
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
N-(2-aminoethyl)-4-[[ethyl(propan-2-yl)amino]methyl]benzamide;dihydrochloride
CID 119383699
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
N-(2-aminoethyl)-4-propan-2-yloxybenzamide
CID 82335676

Frequently Asked Questions

What is the IUPAC name of S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate?
The IUPAC name of S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate (CID 146404417) is S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate.
What is the SMILES notation for S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate?
The canonical SMILES for S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate is CC(C)(Br)C(=O)SCc1ccc(C(=O)NCCN)cc1.
What is the InChIKey of S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate?
The InChIKey is VUSYDSLWQHWXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-14(2,15)13(19)20-9-10-3-5-11(6-4-10)12(18)17-8-7-16/h3-6H,7-9,16H2,1-2H3,(H,17,18).
What are the key properties of S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate?
S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate has a molecular weight of 359.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate is sourced from PubChem (CID 146404417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).