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

C15H15BrN4O3S — CID 994540

IUPACmethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H15BrN4O3S/c1-3-20-8-11(16)12(19-20)13(21)18-15(24)17-10-6-4-9(5-7-10)14(22)23-2/h4-8H,3H2,1-2H3,(H2,17,18,21,24)
InChIKeyZFJAXQZXOUWQPC-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.58
Rot. Bonds4

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

methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate (PubChem CID 994540) has the molecular formula C15H15BrN4O3S and a molecular weight of 411.28 g/mol. Its IUPAC name is methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate
PubChem CID994540
Molecular FormulaC15H15BrN4O3S
Molecular Weight411.28 g/mol
Exact Mass410.00
IUPAC Namemethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H15BrN4O3S/c1-3-20-8-11(16)12(19-20)13(21)18-15(24)17-10-6-4-9(5-7-10)14(22)23-2/h4-8H,3H2,1-2H3,(H2,17,18,21,24)
InChIKeyZFJAXQZXOUWQPC-UHFFFAOYSA-N
XLogP2.58
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.58
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 methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate (CID 994540) is methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate is CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
The InChIKey is ZFJAXQZXOUWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3S/c1-3-20-8-11(16)12(19-20)13(21)18-15(24)17-10-6-4-9(5-7-10)14(22)23-2/h4-8H,3H2,1-2H3,(H2,17,18,21,24).
What are the key properties of methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate?
methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate has a molecular weight of 411.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 994540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).