(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C24H23N3O3S — CID 6129417

IUPAC(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H23N3O3S/c1-2-17-10-13-20(14-11-17)30-16-23(29)26-27-24(31)25-22(28)15-12-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,31)/b15-12+
InChIKeyOPWBNTXCICYIDQ-NTCAYCPXSA-N
MW433.53 g/mol
LogP3.52
Rot. Bonds6

About (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6129417) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID6129417
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C24H23N3O3S/c1-2-17-10-13-20(14-11-17)30-16-23(29)26-27-24(31)25-22(28)15-12-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,31)/b15-12+
InChIKeyOPWBNTXCICYIDQ-NTCAYCPXSA-N
XLogP3.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N'-[2-(4-methoxyphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4146389
(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235314
ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233974
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5116973
3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3514149
propyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233056
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
CID 6234730
N'-[2-(3-methylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 5195318
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4503690
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6134648

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 6129417) is (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is OPWBNTXCICYIDQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-17-10-13-20(14-11-17)30-16-23(29)26-27-24(31)25-22(28)15-12-19-8-5-7-18-6-3-4-9-21(18)19/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,31)/b15-12+.
What are the key properties of (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 433.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6129417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).