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

C19H17Cl2N3O5S — CID 4932741

IUPACethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl2N3O5S/c1-2-28-18(27)11-3-6-13(7-4-11)29-10-16(25)23-24-19(30)22-17(26)14-8-5-12(20)9-15(14)21/h3-9H,2,10H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyGFBZGHOILIHBBV-UHFFFAOYSA-N
MW470.33 g/mol
LogP2.88
Rot. Bonds6

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

ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4932741) has the molecular formula C19H17Cl2N3O5S and a molecular weight of 470.33 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4932741
Molecular FormulaC19H17Cl2N3O5S
Molecular Weight470.33 g/mol
Exact Mass469.03
IUPAC Nameethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl2N3O5S/c1-2-28-18(27)11-3-6-13(7-4-11)29-10-16(25)23-24-19(30)22-17(26)14-8-5-12(20)9-15(14)21/h3-9H,2,10H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyGFBZGHOILIHBBV-UHFFFAOYSA-N
XLogP2.88
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342
ethyl 4-[2-[2-[(3,5-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17134000
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4949640
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178688
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4932741) is ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is GFBZGHOILIHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O5S/c1-2-28-18(27)11-3-6-13(7-4-11)29-10-16(25)23-24-19(30)22-17(26)14-8-5-12(20)9-15(14)21/h3-9H,2,10H2,1H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 470.33 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4932741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).