2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate

C20H23N3O3S — CID 8653788

IUPAC2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1cccc([N+](=O)[O-])c1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-5-21-19(27)17(22-11-9-15(10-12-22)20(2,3)4)18(24)14-7-6-8-16(13-14)23(25)26/h6-13,17H,5H2,1-4H3
InChIKeyNVUUGQZRANRBND-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate

2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate (PubChem CID 8653788) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate.

Molecular Properties

Compound Name2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate
PubChem CID8653788
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1cccc([N+](=O)[O-])c1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-5-21-19(27)17(22-11-9-15(10-12-22)20(2,3)4)18(24)14-7-6-8-16(13-14)23(25)26/h6-13,17H,5H2,1-4H3
InChIKeyNVUUGQZRANRBND-UHFFFAOYSA-N
XLogP3.57
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
CID 45141378
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
1-(3-nitrophenyl)hexan-1-one
CID 12026868
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
CID 20528469
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate?
The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate (CID 8653788) is 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate.
What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate?
The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate is CC/N=C(\[S-])C(C(=O)c1cccc([N+](=O)[O-])c1)[n+]1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate?
The InChIKey is NVUUGQZRANRBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-5-21-19(27)17(22-11-9-15(10-12-22)20(2,3)4)18(24)14-7-6-8-16(13-14)23(25)26/h6-13,17H,5H2,1-4H3.
What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate?
2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate has a molecular weight of 385.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate is sourced from PubChem (CID 8653788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).