3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide

C28H23N3O3S — CID 3514149

IUPAC3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1cccc2ccccc12)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C28H23N3O3S/c32-26(18-17-22-13-8-12-20-11-4-5-14-23(20)22)29-28(35)31-30-27(33)19-34-25-16-7-6-15-24(25)21-9-2-1-3-10-21/h1-18H,19H2,(H,30,33)(H2,29,31,32,35)
InChIKeyKGTLPRXUDCDVGV-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.62
Rot. Bonds6

About 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide

3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 3514149) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
PubChem CID3514149
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1cccc2ccccc12)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C28H23N3O3S/c32-26(18-17-22-13-8-12-20-11-4-5-14-23(20)22)29-28(35)31-30-27(33)19-34-25-16-7-6-15-24(25)21-9-2-1-3-10-21/h1-18H,19H2,(H,30,33)(H2,29,31,32,35)
InChIKeyKGTLPRXUDCDVGV-UHFFFAOYSA-N
XLogP4.62
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.62
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

3-naphthalen-1-yl-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 5089375
3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3519372
(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6129417
3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3622606
(E)-3-(2-bromophenyl)-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 26840564
(E)-3-naphthalen-1-yl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6234474
(E)-N'-[2-(2-methylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 6297721
3-phenyl-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 5088874
(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235314
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (CID 3514149) is 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is O=C(C=Cc1cccc2ccccc12)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is KGTLPRXUDCDVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c32-26(18-17-22-13-8-12-20-11-4-5-14-23(20)22)29-28(35)31-30-27(33)19-34-25-16-7-6-15-24(25)21-9-2-1-3-10-21/h1-18H,19H2,(H,30,33)(H2,29,31,32,35).
What are the key properties of 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 481.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3514149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).