(3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide

C24H25N3O2S — CID 2308211

IUPAC(3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(/C=C2\CCC(C(=S)Nc3ccccc3)=C2N2CCCCC2)c1
InChIInChI=1S/C24H25N3O2S/c28-27(29)21-11-7-8-18(17-21)16-19-12-13-22(23(19)26-14-5-2-6-15-26)24(30)25-20-9-3-1-4-10-20/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,25,30)/b19-16+
InChIKeyBJSQYXPXRAQYBB-KNTRCKAVSA-N
MW419.55 g/mol
LogP5.95
Rot. Bonds5

About (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide

(3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide (PubChem CID 2308211) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide.

Molecular Properties

Compound Name(3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide
PubChem CID2308211
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(/C=C2\CCC(C(=S)Nc3ccccc3)=C2N2CCCCC2)c1
InChIInChI=1S/C24H25N3O2S/c28-27(29)21-11-7-8-18(17-21)16-19-12-13-22(23(19)26-14-5-2-6-15-26)24(30)25-20-9-3-1-4-10-20/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,25,30)/b19-16+
InChIKeyBJSQYXPXRAQYBB-KNTRCKAVSA-N
XLogP5.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.95
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

(3Z)-N-(2-chlorophenyl)-3-[(3-phenoxyphenyl)methylidene]-2-piperidin-1-ylcyclopentene-1-carbothioamide
CID 2394969
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide
CID 5106450
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
CID 3582045
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-N-(3-nitrophenyl)methanimine
CID 23938920
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 27898811
4-[(6E)-6-[(3-nitrophenyl)methylidene]cyclohexen-1-yl]morpholine
CID 82022973
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide?
The IUPAC name of (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide (CID 2308211) is (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide.
What is the SMILES notation for (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide?
The canonical SMILES for (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide is O=[N+]([O-])c1cccc(/C=C2\CCC(C(=S)Nc3ccccc3)=C2N2CCCCC2)c1.
What is the InChIKey of (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide?
The InChIKey is BJSQYXPXRAQYBB-KNTRCKAVSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-27(29)21-11-7-8-18(17-21)16-19-12-13-22(23(19)26-14-5-2-6-15-26)24(30)25-20-9-3-1-4-10-20/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,25,30)/b19-16+.
What are the key properties of (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide?
(3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide has a molecular weight of 419.55 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-nitrophenyl)methylidene]-N-phenyl-2-piperidin-1-ylcyclopentene-1-carbothioamide is sourced from PubChem (CID 2308211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).