tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium

C14H20F3N2OS+ — CID 20568044

IUPACtert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(C)(C)SC[N+](C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-13(2,3)21-9-19(4,12(18)20)11-7-5-6-10(8-11)14(15,16)17/h5-8H,9H2,1-4H3,(H-,18,20)/p+1
InChIKeyLOYXSEVYRCBLKK-UHFFFAOYSA-O
MW321.39 g/mol
LogP4.21
Rot. Bonds3

About tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium

tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium (PubChem CID 20568044) has the molecular formula C14H20F3N2OS+ and a molecular weight of 321.39 g/mol. Its IUPAC name is tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Nametert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium
PubChem CID20568044
Molecular FormulaC14H20F3N2OS+
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Nametert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium
SMILESCC(C)(C)SC[N+](C)(C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-13(2,3)21-9-19(4,12(18)20)11-7-5-6-10(8-11)14(15,16)17/h5-8H,9H2,1-4H3,(H-,18,20)/p+1
InChIKeyLOYXSEVYRCBLKK-UHFFFAOYSA-O
XLogP4.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetramethylazanium;trimethyl-[3-(trifluoromethyl)phenyl]azanium;dihydroxide
CID 162445887
[2-(dichloroamino)-2-methylpropyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
CID 46200856
[3-(dichloroamino)-3-methylbutyl]-dimethyl-[3-(trifluoromethyl)phenyl]azanium
CID 46200860
1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65132993
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
(2S)-2-[(2-methylsulfanylacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 96528918
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzamide
CID 111121610
2-[(2-aminoacetyl)amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 119338792
2-(propylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 60796923
3-(ethylamino)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 65234342
(2-acetyl-3-methylbutanoyl)-amino-(carboxymethyl)-[3-(trifluoromethyl)phenyl]azanium
CID 91358601

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium (CID 20568044) is tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium is CC(C)(C)SC[N+](C)(C(N)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium?
The InChIKey is LOYXSEVYRCBLKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19F3N2OS/c1-13(2,3)21-9-19(4,12(18)20)11-7-5-6-10(8-11)14(15,16)17/h5-8H,9H2,1-4H3,(H-,18,20)/p+1.
What are the key properties of tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium?
tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 321.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethyl-carbamoyl-methyl-[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 20568044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).