tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium

C14H17F3N2O3S — CID 174206065

IUPACtert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(NC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3S/c1-8(19-23(22)13(2,3)4)9-5-10(14(15,16)17)7-11(6-9)18-12(20)21/h5-7,18H,1-4H3,(H,20,21)
InChIKeyBHVFITFXZLLOSD-UHFFFAOYSA-N
MW350.36 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium (PubChem CID 174206065) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium
PubChem CID174206065
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Nametert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(NC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3S/c1-8(19-23(22)13(2,3)4)9-5-10(14(15,16)17)7-11(6-9)18-12(20)21/h5-7,18H,1-4H3,(H,20,21)
InChIKeyBHVFITFXZLLOSD-UHFFFAOYSA-N
XLogP4.07
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
N-[3-(4-aminopiperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119374898
[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 174207086
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]acetamide
CID 120807147
3-acetamido-5-tert-butylbenzoic acid
CID 59551438
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
3-acetamido-N-(2-amino-2-methylpropyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119628226
1-[3-(propylamino)-5-(trifluoromethyl)phenyl]ethanone
CID 91437039
3-acetamido-N-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 154810388
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 120535032
N-[3-[[carbamoyl(methyl)amino]carbamoyl]-5-(trifluoromethyl)phenyl]acetamide
CID 75398204

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium (CID 174206065) is tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(NC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium?
The InChIKey is BHVFITFXZLLOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-8(19-23(22)13(2,3)4)9-5-10(14(15,16)17)7-11(6-9)18-12(20)21/h5-7,18H,1-4H3,(H,20,21).
What are the key properties of tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium has a molecular weight of 350.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(carboxyamino)-5-(trifluoromethyl)phenyl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174206065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).