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

C13H14N4O2S — CID 2816406

IUPACethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H14N4O2S/c1-2-19-12(18)10-8-14-17-11(10)16-13(20)15-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,14,15,16,17,20)
InChIKeyIROYJAHBNONSDB-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.40
Rot. Bonds4

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

ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate (PubChem CID 2816406) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate
PubChem CID2816406
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Nameethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H14N4O2S/c1-2-19-12(18)10-8-14-17-11(10)16-13(20)15-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,14,15,16,17,20)
InChIKeyIROYJAHBNONSDB-UHFFFAOYSA-N
XLogP2.40
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.40
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-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate (CID 2816406) is ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1.
What is the InChIKey of ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
The InChIKey is IROYJAHBNONSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-19-12(18)10-8-14-17-11(10)16-13(20)15-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,14,15,16,17,20).
What are the key properties of ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate?
ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate has a molecular weight of 290.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(phenylcarbamothioylamino)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2816406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).