2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide

C12H17N3O3S — CID 84749471

IUPAC2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
SMILESCCN(CCO)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3S/c1-2-14(7-8-16)11(12(13)19)9-3-5-10(6-4-9)15(17)18/h3-6,11,16H,2,7-8H2,1H3,(H2,13,19)
InChIKeyDBJGGKZEESMDKL-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.24
Rot. Bonds7

About 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide

2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide (PubChem CID 84749471) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide.

Molecular Properties

Compound Name2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
PubChem CID84749471
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
SMILESCCN(CCO)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3S/c1-2-14(7-8-16)11(12(13)19)9-3-5-10(6-4-9)15(17)18/h3-6,11,16H,2,7-8H2,1H3,(H2,13,19)
InChIKeyDBJGGKZEESMDKL-UHFFFAOYSA-N
XLogP1.24
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84758101
2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84758068
2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749485
2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84749796
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
CID 82041498
2-[butyl(ethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749057
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
The IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide (CID 84749471) is 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide.
What is the SMILES notation for 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
The canonical SMILES for 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide is CCN(CCO)C(C(N)=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
The InChIKey is DBJGGKZEESMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-14(7-8-16)11(12(13)19)9-3-5-10(6-4-9)15(17)18/h3-6,11,16H,2,7-8H2,1H3,(H2,13,19).
What are the key properties of 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide has a molecular weight of 283.35 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide is sourced from PubChem (CID 84749471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).