4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide

C19H19N3O3S — CID 170908476

IUPAC4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2cccs2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H19N3O3S/c1-13-4-9-17(19(23)21-20-12-16-3-2-10-26-16)18(11-13)14-5-7-15(8-6-14)22(24)25/h2-8,10,12,17-18H,9,11H2,1H3,(H,21,23)
InChIKeyHEZXEDNNKBZFAU-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.25
Rot. Bonds5

About 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide

4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide (PubChem CID 170908476) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide
PubChem CID170908476
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2cccs2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H19N3O3S/c1-13-4-9-17(19(23)21-20-12-16-3-2-10-26-16)18(11-13)14-5-7-15(8-6-14)22(24)25/h2-8,10,12,17-18H,9,11H2,1H3,(H,21,23)
InChIKeyHEZXEDNNKBZFAU-UHFFFAOYSA-N
XLogP4.25
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide
CID 6139513
N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide
CID 170908520
4-methyl-6-(4-nitrophenyl)-N-phenylcyclohex-3-ene-1-carboxamide
CID 3514195
6-(4-bromophenyl)-N-[(4-bromophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
CID 170908529
N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
CID 170908513
6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
CID 170908518
2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 871807
2-(4-nitrophenoxy)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5428360
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214
(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 5414581
(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7349040

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide (CID 170908476) is 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide is CC1=CCC(C(=O)NN=Cc2cccs2)C(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide?
The InChIKey is HEZXEDNNKBZFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-4-9-17(19(23)21-20-12-16-3-2-10-26-16)18(11-13)14-5-7-15(8-6-14)22(24)25/h2-8,10,12,17-18H,9,11H2,1H3,(H,21,23).
What are the key properties of 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide?
4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 170908476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).