(1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide

C20H18N2O3S — CID 7745872

IUPAC(1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide
SMILESO=C1/C(=C/c2ccccc2)CCC[C@@H]1C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O3S/c23-19-15(13-14-5-2-1-3-6-14)7-4-8-18(19)20(26)21-16-9-11-17(12-10-16)22(24)25/h1-3,5-6,9-13,18H,4,7-8H2,(H,21,26)/b15-13+/t18-/m0/s1
InChIKeyKNGFPXUGGUTTIU-DUVHGLKDSA-N
MW366.44 g/mol
LogP4.79
Rot. Bonds4

About (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide

(1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide (PubChem CID 7745872) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide
PubChem CID7745872
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide
SMILESO=C1/C(=C/c2ccccc2)CCC[C@@H]1C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O3S/c23-19-15(13-14-5-2-1-3-6-14)7-4-8-18(19)20(26)21-16-9-11-17(12-10-16)22(24)25/h1-3,5-6,9-13,18H,4,7-8H2,(H,21,26)/b15-13+/t18-/m0/s1
InChIKeyKNGFPXUGGUTTIU-DUVHGLKDSA-N
XLogP4.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide?
The IUPAC name of (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide (CID 7745872) is (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide.
What is the SMILES notation for (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide?
The canonical SMILES for (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide is O=C1/C(=C/c2ccccc2)CCC[C@@H]1C(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide?
The InChIKey is KNGFPXUGGUTTIU-DUVHGLKDSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-19-15(13-14-5-2-1-3-6-14)7-4-8-18(19)20(26)21-16-9-11-17(12-10-16)22(24)25/h1-3,5-6,9-13,18H,4,7-8H2,(H,21,26)/b15-13+/t18-/m0/s1.
What are the key properties of (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide?
(1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide has a molecular weight of 366.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide is sourced from PubChem (CID 7745872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).