methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate

C20H18F6N2O3S — CID 135012157

IUPACmethyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](COCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O3S/c1-30-17(29)16(11-31-10-12-5-3-2-4-6-12)28-18(32)27-15-8-13(19(21,22)23)7-14(9-15)20(24,25)26/h2-9,16H,10-11H2,1H3,(H2,27,28,32)/t16-/m0/s1
InChIKeySGKMWIUZZHOEER-INIZCTEOSA-N
MW480.43 g/mol
LogP4.77
Rot. Bonds7

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

methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate (PubChem CID 135012157) has the molecular formula C20H18F6N2O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate
PubChem CID135012157
Molecular FormulaC20H18F6N2O3S
Molecular Weight480.43 g/mol
Exact Mass480.09
IUPAC Namemethyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](COCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O3S/c1-30-17(29)16(11-31-10-12-5-3-2-4-6-12)28-18(32)27-15-8-13(19(21,22)23)7-14(9-15)20(24,25)26/h2-9,16H,10-11H2,1H3,(H2,27,28,32)/t16-/m0/s1
InChIKeySGKMWIUZZHOEER-INIZCTEOSA-N
XLogP4.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
CID 164675808
ethyl N-[(benzyloxy)carbonyl]-3,3,3-trifluoro-2-{[3-(trifluoromethyl)phenyl]amino}alaninate
CID 3821717
Ethyl N-({[3-(2-{[6-(benzyloxy)hexyl]oxy}-1,1-difluoroethyl)phenyl]-amino}carbonyl)glycinate
CID 67246087
Benzyl 2-(phenylcarbamothioylamino)propanoate
CID 85735615
ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate
CID 1717176
ethyl (2S)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)anilino]propanoate
CID 1717177
Ethyl 3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]benzoate
CID 3676902
Ethyl 3-[[2-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 3837845
Benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
Benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3874632
(3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616859
(3-fluorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616860

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate?
The IUPAC name of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate (CID 135012157) is methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate?
The canonical SMILES for methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate is COC(=O)[C@H](COCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate?
The InChIKey is SGKMWIUZZHOEER-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F6N2O3S/c1-30-17(29)16(11-31-10-12-5-3-2-4-6-12)28-18(32)27-15-8-13(19(21,22)23)7-14(9-15)20(24,25)26/h2-9,16H,10-11H2,1H3,(H2,27,28,32)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate?
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate has a molecular weight of 480.43 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 135012157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).