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

C23H18N4O4S — CID 1346506

IUPACN-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H18N4O4S/c28-21(13-12-16-6-4-11-20(14-16)27(30)31)26-23(32)25-19-10-5-9-18(15-19)24-22(29)17-7-2-1-3-8-17/h1-15H,(H,24,29)(H2,25,26,28,32)/b13-12+
InChIKeyVBWQYWAUTRYAIK-OUKQBFOZSA-N
MW446.49 g/mol
LogP4.37
Rot. Bonds6

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

N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 1346506) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID1346506
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC NameN-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H18N4O4S/c28-21(13-12-16-6-4-11-20(14-16)27(30)31)26-23(32)25-19-10-5-9-18(15-19)24-22(29)17-7-2-1-3-8-17/h1-15H,(H,24,29)(H2,25,26,28,32)/b13-12+
InChIKeyVBWQYWAUTRYAIK-OUKQBFOZSA-N
XLogP4.37
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 1346506) is N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is VBWQYWAUTRYAIK-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-21(13-12-16-6-4-11-20(14-16)27(30)31)26-23(32)25-19-10-5-9-18(15-19)24-22(29)17-7-2-1-3-8-17/h1-15H,(H,24,29)(H2,25,26,28,32)/b13-12+.
What are the key properties of N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 446.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 1346506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).