ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate

C14H17N3O6S — CID 4939886

IUPACethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O6S/c1-3-23-13(19)7-6-12(18)16-14(24)15-10-5-4-9(22-2)8-11(10)17(20)21/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,18,24)
InChIKeyAZLUXIOXKBGTQB-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.76
Rot. Bonds7

About ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate

ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4939886) has the molecular formula C14H17N3O6S and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4939886
Molecular FormulaC14H17N3O6S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Nameethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O6S/c1-3-23-13(19)7-6-12(18)16-14(24)15-10-5-4-9(22-2)8-11(10)17(20)21/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,18,24)
InChIKeyAZLUXIOXKBGTQB-UHFFFAOYSA-N
XLogP1.76
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189245
ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4945842
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate
CID 126186676
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 17353287
propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4933504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate (CID 4939886) is ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is AZLUXIOXKBGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6S/c1-3-23-13(19)7-6-12(18)16-14(24)15-10-5-4-9(22-2)8-11(10)17(20)21/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,18,24).
What are the key properties of ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 355.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4939886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).