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

C22H18N4O5S — CID 17187354

IUPAC(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C22H18N4O5S/c27-20(12-7-15-5-9-18(10-6-15)26(29)30)23-22(32)25-24-21(28)14-31-19-11-8-16-3-1-2-4-17(16)13-19/h1-13H,14H2,(H,24,28)(H2,23,25,27,32)/b12-7+
InChIKeyYLAGERDRBCMWFD-KPKJPENVSA-N
MW450.48 g/mol
LogP2.86
Rot. Bonds6

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

(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187354) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187354
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C22H18N4O5S/c27-20(12-7-15-5-9-18(10-6-15)26(29)30)23-22(32)25-24-21(28)14-31-19-11-8-16-3-1-2-4-17(16)13-19/h1-13H,14H2,(H,24,28)(H2,23,25,27,32)/b12-7+
InChIKeyYLAGERDRBCMWFD-KPKJPENVSA-N
XLogP2.86
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.86
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

(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187389
(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17176378
(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187333
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176402
2-naphthalen-2-yloxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 774635
(E)-3-(4-chlorophenyl)-N'-[2-(4-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 17195593
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187354) is (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc2ccccc2c1.
What is the InChIKey of (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YLAGERDRBCMWFD-KPKJPENVSA-N. The full InChI is InChI=1S/C22H18N4O5S/c27-20(12-7-15-5-9-18(10-6-15)26(29)30)23-22(32)25-24-21(28)14-31-19-11-8-16-3-1-2-4-17(16)13-19/h1-13H,14H2,(H,24,28)(H2,23,25,27,32)/b12-7+.
What are the key properties of (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 450.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).