ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

C21H23N3O6S — CID 4932870

IUPACethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCC)cc1
InChIInChI=1S/C21H23N3O6S/c1-3-28-17-8-6-5-7-16(17)19(26)22-21(31)24-23-18(25)13-30-15-11-9-14(10-12-15)20(27)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,25)(H2,22,24,26,31)
InChIKeySNGBIDXNOJFPFQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.98
Rot. Bonds8

About ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4932870) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4932870
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Nameethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCC)cc1
InChIInChI=1S/C21H23N3O6S/c1-3-28-17-8-6-5-7-16(17)19(26)22-21(31)24-23-18(25)13-30-15-11-9-14(10-12-15)20(27)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,25)(H2,22,24,26,31)
InChIKeySNGBIDXNOJFPFQ-UHFFFAOYSA-N
XLogP1.98
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[2-[2-(2-methoxyethoxy)benzoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17355650
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932741
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
ethyl 4-[2-[2-[(3,5-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17134000
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164
2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123140
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4949640
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4932870) is ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCC)cc1.
What is the InChIKey of ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is SNGBIDXNOJFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-3-28-17-8-6-5-7-16(17)19(26)22-21(31)24-23-18(25)13-30-15-11-9-14(10-12-15)20(27)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,25)(H2,22,24,26,31).
What are the key properties of ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 445.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4932870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).