methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate

C18H15F3N2O4S — CID 18406043

IUPACmethyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=S)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O4S/c1-27-17(24)15(10-11-6-8-12(9-7-11)23(25)26)22-16(28)13-4-2-3-5-14(13)18(19,20)21/h2-9,15H,10H2,1H3,(H,22,28)
InChIKeyAMLHMQRPZHJEGA-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.66
Rot. Bonds6

About methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate

methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate (PubChem CID 18406043) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate
PubChem CID18406043
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Namemethyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=S)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O4S/c1-27-17(24)15(10-11-6-8-12(9-7-11)23(25)26)22-16(28)13-4-2-3-5-14(13)18(19,20)21/h2-9,15H,10H2,1H3,(H,22,28)
InChIKeyAMLHMQRPZHJEGA-UHFFFAOYSA-N
XLogP3.66
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 67796922
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate?
The IUPAC name of methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate (CID 18406043) is methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=S)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate?
The InChIKey is AMLHMQRPZHJEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-27-17(24)15(10-11-6-8-12(9-7-11)23(25)26)22-16(28)13-4-2-3-5-14(13)18(19,20)21/h2-9,15H,10H2,1H3,(H,22,28).
What are the key properties of methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate?
methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate has a molecular weight of 412.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate is sourced from PubChem (CID 18406043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).