(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide

C23H21N3O3S — CID 6279686

IUPAC(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H21N3O3S/c1-29-20-12-5-3-8-17(20)13-14-21(27)24-23(30)26-25-22(28)15-18-10-6-9-16-7-2-4-11-19(16)18/h2-14H,15H2,1H3,(H,25,28)(H2,24,26,27,30)/b14-13+
InChIKeyVAPVEVTYPBAVET-BUHFOSPRSA-N
MW419.51 g/mol
LogP3.13
Rot. Bonds5

About (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 6279686) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
PubChem CID6279686
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H21N3O3S/c1-29-20-12-5-3-8-17(20)13-14-21(27)24-23(30)26-25-22(28)15-18-10-6-9-16-7-2-4-11-19(16)18/h2-14H,15H2,1H3,(H,25,28)(H2,24,26,27,30)/b14-13+
InChIKeyVAPVEVTYPBAVET-BUHFOSPRSA-N
XLogP3.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.13
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

(E)-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17344022
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 5192249
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4273508
3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4502346
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3902782
(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235314
N'-[2-(2-methoxyphenoxy)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 3480178
3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3514149
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4561664
methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178736

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide (CID 6279686) is (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)Cc1cccc2ccccc12.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is VAPVEVTYPBAVET-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-29-20-12-5-3-8-17(20)13-14-21(27)24-23(30)26-25-22(28)15-18-10-6-9-16-7-2-4-11-19(16)18/h2-14H,15H2,1H3,(H,25,28)(H2,24,26,27,30)/b14-13+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 419.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6279686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).