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

C14H21N3O2S — CID 84758101

IUPAC2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
SMILESCCCCN(CC)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O2S/c1-3-5-10-16(4-2)13(14(15)20)11-6-8-12(9-7-11)17(18)19/h6-9,13H,3-5,10H2,1-2H3,(H2,15,20)
InChIKeyJRZXYRYRQQYXDF-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.04
Rot. Bonds8

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

2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide (PubChem CID 84758101) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
PubChem CID84758101
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
SMILESCCCCN(CC)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O2S/c1-3-5-10-16(4-2)13(14(15)20)11-6-8-12(9-7-11)17(18)19/h6-9,13H,3-5,10H2,1-2H3,(H2,15,20)
InChIKeyJRZXYRYRQQYXDF-UHFFFAOYSA-N
XLogP3.04
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84758068
2-[butyl(ethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749057
2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84749796
2-[butyl(ethyl)amino]-2-phenylacetamide
CID 82041318
2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749485
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749136
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
1-hexan-2-yl-4-nitrobenzene
CID 57119541

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
The IUPAC name of 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide (CID 84758101) is 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide.
What is the SMILES notation for 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
The canonical SMILES for 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide is CCCCN(CC)C(C(N)=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
The InChIKey is JRZXYRYRQQYXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-5-10-16(4-2)13(14(15)20)11-6-8-12(9-7-11)17(18)19/h6-9,13H,3-5,10H2,1-2H3,(H2,15,20).
What are the key properties of 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide?
2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide has a molecular weight of 295.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide is sourced from PubChem (CID 84758101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).