(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide

C24H20N4O5S — CID 17176458

IUPAC(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20N4O5S/c29-22(14-9-17-7-4-8-20(15-17)28(31)32)25-24(34)27-26-23(30)19-10-12-21(13-11-19)33-16-18-5-2-1-3-6-18/h1-15H,16H2,(H,26,30)(H2,25,27,29,34)/b14-9+
InChIKeyMWYQNHQKPSGHLU-NTEUORMPSA-N
MW476.51 g/mol
LogP3.52
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 17176458) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID17176458
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20N4O5S/c29-22(14-9-17-7-4-8-20(15-17)28(31)32)25-24(34)27-26-23(30)19-10-12-21(13-11-19)33-16-18-5-2-1-3-6-18/h1-15H,16H2,(H,26,30)(H2,25,27,29,34)/b14-9+
InChIKeyMWYQNHQKPSGHLU-NTEUORMPSA-N
XLogP3.52
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176369
4-phenylmethoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6234109
(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17176378
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2092492
(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176422
4-nitro-N'-[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]benzohydrazide
CID 9036377
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 17176458) is (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is MWYQNHQKPSGHLU-NTEUORMPSA-N. The full InChI is InChI=1S/C24H20N4O5S/c29-22(14-9-17-7-4-8-20(15-17)28(31)32)25-24(34)27-26-23(30)19-10-12-21(13-11-19)33-16-18-5-2-1-3-6-18/h1-15H,16H2,(H,26,30)(H2,25,27,29,34)/b14-9+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 476.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17176458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).