2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

C20H23N3O5S — CID 17356180

IUPAC2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1
InChIInChI=1S/C20H23N3O5S/c1-14-7-9-15(10-8-14)28-13-18(24)22-23-20(29)21-19(25)16-5-3-4-6-17(16)27-12-11-26-2/h3-10H,11-13H2,1-2H3,(H,22,24)(H2,21,23,25,29)
InChIKeyVKPKIVIQBDRDSZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.73
Rot. Bonds8

About 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17356180) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17356180
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1
InChIInChI=1S/C20H23N3O5S/c1-14-7-9-15(10-8-14)28-13-18(24)22-23-20(29)21-19(25)16-5-3-4-6-17(16)27-12-11-26-2/h3-10H,11-13H2,1-2H3,(H,22,24)(H2,21,23,25,29)
InChIKeyVKPKIVIQBDRDSZ-UHFFFAOYSA-N
XLogP1.73
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356149
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123140
N'-[2-(4-methylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 4931603
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17141015
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17356180) is 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is COCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1.
What is the InChIKey of 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is VKPKIVIQBDRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-7-9-15(10-8-14)28-13-18(24)22-23-20(29)21-19(25)16-5-3-4-6-17(16)27-12-11-26-2/h3-10H,11-13H2,1-2H3,(H,22,24)(H2,21,23,25,29).
What are the key properties of 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17356180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).