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

C24H20N4O4S — CID 17230498

IUPACN-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C24H20N4O4S/c1-27(20-5-3-2-4-6-20)23(30)18-10-12-19(13-11-18)25-24(33)26-22(29)16-9-17-7-14-21(15-8-17)28(31)32/h2-16H,1H3,(H2,25,26,29,33)/b16-9+
InChIKeyOTGAZWLTBIVYGC-CXUHLZMHSA-N
MW460.52 g/mol
LogP4.40
Rot. Bonds6

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

N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 17230498) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound NameN-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID17230498
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC NameN-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C24H20N4O4S/c1-27(20-5-3-2-4-6-20)23(30)18-10-12-19(13-11-18)25-24(33)26-22(29)16-9-17-7-14-21(15-8-17)28(31)32/h2-16H,1H3,(H2,25,26,29,33)/b16-9+
InChIKeyOTGAZWLTBIVYGC-CXUHLZMHSA-N
XLogP4.40
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
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

(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 17187106
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
CID 17228047
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17186906
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (CID 17230498) is N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is CN(C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is OTGAZWLTBIVYGC-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-27(20-5-3-2-4-6-20)23(30)18-10-12-19(13-11-18)25-24(33)26-22(29)16-9-17-7-14-21(15-8-17)28(31)32/h2-16H,1H3,(H2,25,26,29,33)/b16-9+.
What are the key properties of N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 460.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 17230498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).