2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide

C14H22N2O2S2 — CID 80686540

IUPAC2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
SMILESCCC(CC)(NS(=O)(=O)CCc1ccccc1)C(N)=S
InChIInChI=1S/C14H22N2O2S2/c1-3-14(4-2,13(15)19)16-20(17,18)11-10-12-8-6-5-7-9-12/h5-9,16H,3-4,10-11H2,1-2H3,(H2,15,19)
InChIKeyAJVBFPXRRJCIHQ-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.99
Rot. Bonds8

About 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide

2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide (PubChem CID 80686540) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
PubChem CID80686540
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
SMILESCCC(CC)(NS(=O)(=O)CCc1ccccc1)C(N)=S
InChIInChI=1S/C14H22N2O2S2/c1-3-14(4-2,13(15)19)16-20(17,18)11-10-12-8-6-5-7-9-12/h5-9,16H,3-4,10-11H2,1-2H3,(H2,15,19)
InChIKeyAJVBFPXRRJCIHQ-UHFFFAOYSA-N
XLogP1.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-phenylethanesulfonamide
CID 63194224
2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 79806634
N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 106170107
2-methyl-2-(2-phenylethylsulfonylamino)pentanoic acid
CID 43619222
N-(2-cyanopropan-2-yl)-2-phenylethanesulfonamide
CID 79017328
3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid
CID 79790456
N-[2-(aminomethyl)-2-ethylbutyl]-2-phenylethanesulfonamide
CID 106251290
2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide
CID 61123886
N-(1-amino-2,4-dimethylpentan-2-yl)-2-phenylethanesulfonamide
CID 115310011
N-[3-(aminomethyl)pentan-3-yl]-N-methyl-2-phenylethanesulfonamide
CID 80686528
2-(2-phenylethylsulfonylamino)benzamide
CID 110756518
N-(3-bromopentyl)-2-phenylethanesulfonamide
CID 113498008

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide?
The IUPAC name of 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide (CID 80686540) is 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide?
The canonical SMILES for 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide is CCC(CC)(NS(=O)(=O)CCc1ccccc1)C(N)=S.
What is the InChIKey of 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide?
The InChIKey is AJVBFPXRRJCIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-3-14(4-2,13(15)19)16-20(17,18)11-10-12-8-6-5-7-9-12/h5-9,16H,3-4,10-11H2,1-2H3,(H2,15,19).
What are the key properties of 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide?
2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide has a molecular weight of 314.48 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide is sourced from PubChem (CID 80686540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).