methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate

C15H15F6N3O2S — CID 127042556

IUPACmethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C15H15F6N3O2S/c1-26-12(25)11-5-10(6-22-11)24-13(27)23-9-3-7(14(16,17)18)2-8(4-9)15(19,20)21/h2-4,10-11,22H,5-6H2,1H3,(H2,23,24,27)/t10-,11-/m0/s1
InChIKeyVQDRAXLRXWHMHZ-QWRGUYRKSA-N
MW415.36 g/mol
LogP2.91
Rot. Bonds3

About methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate (PubChem CID 127042556) has the molecular formula C15H15F6N3O2S and a molecular weight of 415.36 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate
PubChem CID127042556
Molecular FormulaC15H15F6N3O2S
Molecular Weight415.36 g/mol
Exact Mass415.08
IUPAC Namemethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C15H15F6N3O2S/c1-26-12(25)11-5-10(6-22-11)24-13(27)23-9-3-7(14(16,17)18)2-8(4-9)15(19,20)21/h2-4,10-11,22H,5-6H2,1H3,(H2,23,24,27)/t10-,11-/m0/s1
InChIKeyVQDRAXLRXWHMHZ-QWRGUYRKSA-N
XLogP2.91
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.91
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 methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate (CID 127042556) is methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1.
What is the InChIKey of methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate?
The InChIKey is VQDRAXLRXWHMHZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H15F6N3O2S/c1-26-12(25)11-5-10(6-22-11)24-13(27)23-9-3-7(14(16,17)18)2-8(4-9)15(19,20)21/h2-4,10-11,22H,5-6H2,1H3,(H2,23,24,27)/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 127042556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).