3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide

C26H25N3O5S — CID 3622606

IUPAC3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccccc2-c2ccccc2)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-32-22-14-12-18(16-23(22)33-2)13-15-24(30)27-26(35)29-28-25(31)17-34-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,28,31)(H2,27,29,30,35)
InChIKeyKKGAQVYANCEBEN-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.48
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 3622606) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
PubChem CID3622606
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccccc2-c2ccccc2)cc1OC
InChIInChI=1S/C26H25N3O5S/c1-32-22-14-12-18(16-23(22)33-2)13-15-24(30)27-26(35)29-28-25(31)17-34-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,28,31)(H2,27,29,30,35)
InChIKeyKKGAQVYANCEBEN-UHFFFAOYSA-N
XLogP3.48
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3519372
3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3514149
3-phenyl-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 5088874
3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide
CID 4955649
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide
CID 17231628
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233416
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethylcarbamothioyl]prop-2-enamide
CID 2936829
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3832642
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (CID 3622606) is 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)NNC(=O)COc2ccccc2-c2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is KKGAQVYANCEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-32-22-14-12-18(16-23(22)33-2)13-15-24(30)27-26(35)29-28-25(31)17-34-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,28,31)(H2,27,29,30,35).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 491.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3622606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).