ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate

C14H16N4O2S — CID 2816405

IUPACethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)NCc1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-2-20-13(19)11-9-16-18-12(11)17-14(21)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H3,15,16,17,18,21)
InChIKeyBJFPDTIQSXBKEE-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.07
Rot. Bonds5

About ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate

ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate (PubChem CID 2816405) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate
PubChem CID2816405
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Nameethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)NCc1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-2-20-13(19)11-9-16-18-12(11)17-14(21)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H3,15,16,17,18,21)
InChIKeyBJFPDTIQSXBKEE-UHFFFAOYSA-N
XLogP2.07
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate (CID 2816405) is ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=S)NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
The InChIKey is BJFPDTIQSXBKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-20-13(19)11-9-16-18-12(11)17-14(21)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H3,15,16,17,18,21).
What are the key properties of ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate has a molecular weight of 304.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylcarbamothioylamino)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2816405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).