ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate

C16H17BrN4O3S — CID 1225939

IUPACethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2nn(CC)cc2Br)cc1
InChIInChI=1S/C16H17BrN4O3S/c1-3-21-9-12(17)13(20-21)14(22)19-16(25)18-11-7-5-10(6-8-11)15(23)24-4-2/h5-9H,3-4H2,1-2H3,(H2,18,19,22,25)
InChIKeyPVEJQQFPPGWFLD-UHFFFAOYSA-N
MW425.31 g/mol
LogP2.97
Rot. Bonds5

About ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate

ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate (PubChem CID 1225939) has the molecular formula C16H17BrN4O3S and a molecular weight of 425.31 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate
PubChem CID1225939
Molecular FormulaC16H17BrN4O3S
Molecular Weight425.31 g/mol
Exact Mass424.02
IUPAC Nameethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2nn(CC)cc2Br)cc1
InChIInChI=1S/C16H17BrN4O3S/c1-3-21-9-12(17)13(20-21)14(22)19-16(25)18-11-7-5-10(6-8-11)15(23)24-4-2/h5-9H,3-4H2,1-2H3,(H2,18,19,22,25)
InChIKeyPVEJQQFPPGWFLD-UHFFFAOYSA-N
XLogP2.97
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate (CID 1225939) is ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2nn(CC)cc2Br)cc1.
What is the InChIKey of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
The InChIKey is PVEJQQFPPGWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3S/c1-3-21-9-12(17)13(20-21)14(22)19-16(25)18-11-7-5-10(6-8-11)15(23)24-4-2/h5-9H,3-4H2,1-2H3,(H2,18,19,22,25).
What are the key properties of ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate has a molecular weight of 425.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1225939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).