propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

C26H33N3O6S — CID 4934715

IUPACpropyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C26H33N3O6S/c1-3-5-6-7-17-33-21-12-8-19(9-13-21)24(31)27-26(36)29-28-23(30)18-35-22-14-10-20(11-15-22)25(32)34-16-4-2/h8-15H,3-7,16-18H2,1-2H3,(H,28,30)(H2,27,29,31,36)
InChIKeyDMFYYLZYFALIDW-UHFFFAOYSA-N
MW515.63 g/mol
LogP3.93
Rot. Bonds13

About propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4934715) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4934715
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Namepropyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C26H33N3O6S/c1-3-5-6-7-17-33-21-12-8-19(9-13-21)24(31)27-26(36)29-28-23(30)18-35-22-14-10-20(11-15-22)25(32)34-16-4-2/h8-15H,3-7,16-18H2,1-2H3,(H,28,30)(H2,27,29,31,36)
InChIKeyDMFYYLZYFALIDW-UHFFFAOYSA-N
XLogP3.93
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4949640
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4934715) is propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(=O)OCCC)cc2)cc1.
What is the InChIKey of propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is DMFYYLZYFALIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-3-5-6-7-17-33-21-12-8-19(9-13-21)24(31)27-26(36)29-28-23(30)18-35-22-14-10-20(11-15-22)25(32)34-16-4-2/h8-15H,3-7,16-18H2,1-2H3,(H,28,30)(H2,27,29,31,36).
What are the key properties of propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 515.63 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4934715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).