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

C25H22N4O4S — CID 17186906

IUPACN-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C25H22N4O4S/c1-2-28(19-8-4-3-5-9-19)24(31)21-10-6-7-11-22(21)26-25(34)27-23(30)17-14-18-12-15-20(16-13-18)29(32)33/h3-17H,2H2,1H3,(H2,26,27,30,34)/b17-14+
InChIKeyATZYIMMNCZYXLP-SAPNQHFASA-N
MW474.54 g/mol
LogP4.79
Rot. Bonds7

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

N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 17186906) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound NameN-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID17186906
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C25H22N4O4S/c1-2-28(19-8-4-3-5-9-19)24(31)21-10-6-7-11-22(21)26-25(34)27-23(30)17-14-18-12-15-20(16-13-18)29(32)33/h3-17H,2H2,1H3,(H2,26,27,30,34)/b17-14+
InChIKeyATZYIMMNCZYXLP-SAPNQHFASA-N
XLogP4.79
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.79
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

methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17230498
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 98871805
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17312053
N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
CID 141254855
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
2-(cyclopropanecarbonylcarbamothioylamino)-N-ethyl-N-phenylbenzamide
CID 17186809

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (CID 17186906) is N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is CCN(C(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is ATZYIMMNCZYXLP-SAPNQHFASA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-2-28(19-8-4-3-5-9-19)24(31)21-10-6-7-11-22(21)26-25(34)27-23(30)17-14-18-12-15-20(16-13-18)29(32)33/h3-17H,2H2,1H3,(H2,26,27,30,34)/b17-14+.
What are the key properties of N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 474.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 17186906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).