propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate

C16H21N3O4S — CID 26169699

IUPACpropyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate
SMILESC=CCNC(=S)NNC(=O)COc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-9-17-16(24)19-18-14(20)11-23-13-7-5-12(6-8-13)15(21)22-10-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,18,20)(H2,17,19,24)
InChIKeyHPPISPPQGGXMMT-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.31
Rot. Bonds8

About propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate

propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate (PubChem CID 26169699) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate
PubChem CID26169699
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namepropyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate
SMILESC=CCNC(=S)NNC(=O)COc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-9-17-16(24)19-18-14(20)11-23-13-7-5-12(6-8-13)15(21)22-10-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,18,20)(H2,17,19,24)
InChIKeyHPPISPPQGGXMMT-UHFFFAOYSA-N
XLogP1.31
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4934715
propyl 4-[2-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927665
propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate
CID 4928350
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
CID 17371289
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527
propyl 4-[2-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927799
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162
2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid
CID 4927617
propyl 4-[2-[2-(2-methylpropylidene)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927337
propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17051365
propyl 4-[2-[2-(4-butan-2-yloxybenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 17141452

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate?
The IUPAC name of propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate (CID 26169699) is propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate?
The canonical SMILES for propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate is C=CCNC(=S)NNC(=O)COc1ccc(C(=O)OCCC)cc1.
What is the InChIKey of propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate?
The InChIKey is HPPISPPQGGXMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-9-17-16(24)19-18-14(20)11-23-13-7-5-12(6-8-13)15(21)22-10-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,18,20)(H2,17,19,24).
What are the key properties of propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate?
propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate has a molecular weight of 351.43 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate is sourced from PubChem (CID 26169699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).