ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate

C13H22N4O2S — CID 22101144

IUPACethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate
SMILESCCCNC(=S)Nc1nn(CCC)cc1C(=O)OCC
InChIInChI=1S/C13H22N4O2S/c1-4-7-14-13(20)15-11-10(12(18)19-6-3)9-17(16-11)8-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,20)
InChIKeyYSFSLYKWHQKBTR-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.17
Rot. Bonds7

About ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate

ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate (PubChem CID 22101144) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate
PubChem CID22101144
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Nameethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate
SMILESCCCNC(=S)Nc1nn(CCC)cc1C(=O)OCC
InChIInChI=1S/C13H22N4O2S/c1-4-7-14-13(20)15-11-10(12(18)19-6-3)9-17(16-11)8-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,20)
InChIKeyYSFSLYKWHQKBTR-UHFFFAOYSA-N
XLogP2.17
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate (CID 22101144) is ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate is CCCNC(=S)Nc1nn(CCC)cc1C(=O)OCC.
What is the InChIKey of ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate?
The InChIKey is YSFSLYKWHQKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-7-14-13(20)15-11-10(12(18)19-6-3)9-17(16-11)8-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,20).
What are the key properties of ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate?
ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 22101144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).