ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

C24H29N3O6S — CID 4949640

IUPACethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O6S/c1-4-31-23(30)18-7-11-20(12-8-18)33-15-21(28)26-27-24(34)25-22(29)17-5-9-19(10-6-17)32-14-13-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,26,28)(H2,25,27,29,34)
InChIKeyOGPZTAQBMPIBHY-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.00
Rot. Bonds10

About ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4949640) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4949640
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Nameethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O6S/c1-4-31-23(30)18-7-11-20(12-8-18)33-15-21(28)26-27-24(34)25-22(29)17-5-9-19(10-6-17)32-14-13-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,26,28)(H2,25,27,29,34)
InChIKeyOGPZTAQBMPIBHY-UHFFFAOYSA-N
XLogP3.00
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.00
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-[(3,5-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17134000
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146
propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4934715
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932741
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4949640) is ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is OGPZTAQBMPIBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-4-31-23(30)18-7-11-20(12-8-18)33-15-21(28)26-27-24(34)25-22(29)17-5-9-19(10-6-17)32-14-13-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,26,28)(H2,25,27,29,34).
What are the key properties of ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 487.58 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4949640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).