4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide

C21H22N4O3S — CID 118607322

IUPAC4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2cccc([N+](=O)[O-])c2)=C(NCc2ccncc2)C1
InChIInChI=1S/C21H22N4O3S/c1-21(2)11-17(23-13-14-6-8-22-9-7-14)19(18(26)12-21)20(29)24-15-4-3-5-16(10-15)25(27)28/h3-10,23H,11-13H2,1-2H3,(H,24,29)
InChIKeyCZTWIENOMBGAHB-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.16
Rot. Bonds6

About 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide

4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide (PubChem CID 118607322) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide.

Molecular Properties

Compound Name4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
PubChem CID118607322
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2cccc([N+](=O)[O-])c2)=C(NCc2ccncc2)C1
InChIInChI=1S/C21H22N4O3S/c1-21(2)11-17(23-13-14-6-8-22-9-7-14)19(18(26)12-21)20(29)24-15-4-3-5-16(10-15)25(27)28/h3-10,23H,11-13H2,1-2H3,(H,24,29)
InChIKeyCZTWIENOMBGAHB-UHFFFAOYSA-N
XLogP4.16
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
CID 1319331
ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
CID 1340990
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613208
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
3-hydrazinyl-5-nitro-N-(pyridin-4-ylmethyl)aniline
CID 80943435

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The IUPAC name of 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide (CID 118607322) is 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide.
What is the SMILES notation for 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The canonical SMILES for 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide is CC1(C)CC(=O)C(C(=S)Nc2cccc([N+](=O)[O-])c2)=C(NCc2ccncc2)C1.
What is the InChIKey of 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The InChIKey is CZTWIENOMBGAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-21(2)11-17(23-13-14-6-8-22-9-7-14)19(18(26)12-21)20(29)24-15-4-3-5-16(10-15)25(27)28/h3-10,23H,11-13H2,1-2H3,(H,24,29).
What are the key properties of 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide?
4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide has a molecular weight of 410.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide is sourced from PubChem (CID 118607322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).