propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate

C14H17N3O6S — CID 4933504

IUPACpropyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H17N3O6S/c1-2-7-23-13(20)6-5-12(19)16-14(24)15-10-4-3-9(17(21)22)8-11(10)18/h3-4,8,18H,2,5-7H2,1H3,(H2,15,16,19,24)
InChIKeyPUQZCEQYZGDJAM-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.85
Rot. Bonds7

About propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate

propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4933504) has the molecular formula C14H17N3O6S and a molecular weight of 355.37 g/mol. Its IUPAC name is propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4933504
Molecular FormulaC14H17N3O6S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Namepropyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H17N3O6S/c1-2-7-23-13(20)6-5-12(19)16-14(24)15-10-4-3-9(17(21)22)8-11(10)18/h3-4,8,18H,2,5-7H2,1H3,(H2,15,16,19,24)
InChIKeyPUQZCEQYZGDJAM-UHFFFAOYSA-N
XLogP1.85
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4945842
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
CID 151836057
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 46760847
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390983
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
N-(2-hydroxy-4-nitrophenyl)-3-phenoxypropanamide
CID 108807000

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate (CID 4933504) is propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is PUQZCEQYZGDJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6S/c1-2-7-23-13(20)6-5-12(19)16-14(24)15-10-4-3-9(17(21)22)8-11(10)18/h3-4,8,18H,2,5-7H2,1H3,(H2,15,16,19,24).
What are the key properties of propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 355.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).