ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate

C19H20F3N3O3S — CID 86643621

IUPACethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C2CC2)c1NC(=S)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-2-27-17(26)16-15(14(9-23-16)11-3-4-11)25-18(29)24-12-5-7-13(8-6-12)28-10-19(20,21)22/h5-9,11,23H,2-4,10H2,1H3,(H2,24,25,29)
InChIKeyMXQCKTMEIYKKML-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.82
Rot. Bonds7

About ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate

ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate (PubChem CID 86643621) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate
PubChem CID86643621
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Nameethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C2CC2)c1NC(=S)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-2-27-17(26)16-15(14(9-23-16)11-3-4-11)25-18(29)24-12-5-7-13(8-6-12)28-10-19(20,21)22/h5-9,11,23H,2-4,10H2,1H3,(H2,24,25,29)
InChIKeyMXQCKTMEIYKKML-UHFFFAOYSA-N
XLogP4.82
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.82
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 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate (CID 86643621) is ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C2CC2)c1NC(=S)Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is MXQCKTMEIYKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-2-27-17(26)16-15(14(9-23-16)11-3-4-11)25-18(29)24-12-5-7-13(8-6-12)28-10-19(20,21)22/h5-9,11,23H,2-4,10H2,1H3,(H2,24,25,29).
What are the key properties of ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate?
ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86643621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).