N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide

C23H17N3O4S — CID 141254855

IUPACN-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H17N3O4S/c27-21(15-12-16-10-13-18(14-11-16)26(29)30)19-8-4-5-9-20(19)24-23(31)25-22(28)17-6-2-1-3-7-17/h1-15H,(H2,24,25,28,31)
InChIKeyONKLXYAAAUOZCL-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.62
Rot. Bonds6

About N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide

N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide (PubChem CID 141254855) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
PubChem CID141254855
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC NameN-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H17N3O4S/c27-21(15-12-16-10-13-18(14-11-16)26(29)30)19-8-4-5-9-20(19)24-23(31)25-22(28)17-6-2-1-3-7-17/h1-15H,(H2,24,25,28,31)
InChIKeyONKLXYAAAUOZCL-UHFFFAOYSA-N
XLogP4.62
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.62
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

2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
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-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17186906
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 126006391
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187237
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide (CID 141254855) is N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is ONKLXYAAAUOZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c27-21(15-12-16-10-13-18(14-11-16)26(29)30)19-8-4-5-9-20(19)24-23(31)25-22(28)17-6-2-1-3-7-17/h1-15H,(H2,24,25,28,31).
What are the key properties of N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide?
N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 431.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 141254855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).