N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C24H20N4O4S — CID 54781781

IUPACN-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C24H20N4O4S/c1-16-14-19(11-12-21(16)26-23(30)18-7-3-2-4-8-18)25-24(33)27-22(29)13-10-17-6-5-9-20(15-17)28(31)32/h2-15H,1H3,(H,26,30)(H2,25,27,29,33)/b13-10+
InChIKeyGKBDAUPALXVKNT-JLHYYAGUSA-N
MW460.52 g/mol
LogP4.68
Rot. Bonds6

About N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 54781781) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID54781781
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC NameN-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C24H20N4O4S/c1-16-14-19(11-12-21(16)26-23(30)18-7-3-2-4-8-18)25-24(33)27-22(29)13-10-17-6-5-9-20(15-17)28(31)32/h2-15H,1H3,(H,26,30)(H2,25,27,29,33)/b13-10+
InChIKeyGKBDAUPALXVKNT-JLHYYAGUSA-N
XLogP4.68
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
(E)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176222
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 4155009

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 54781781) is N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is Cc1cc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is GKBDAUPALXVKNT-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-16-14-19(11-12-21(16)26-23(30)18-7-3-2-4-8-18)25-24(33)27-22(29)13-10-17-6-5-9-20(15-17)28(31)32/h2-15H,1H3,(H,26,30)(H2,25,27,29,33)/b13-10+.
What are the key properties of N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 460.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 54781781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).