methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate

C11H11F3N2O3S — CID 43251143

IUPACmethyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate
SMILESCOC(=O)NC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H11F3N2O3S/c1-19-10(18)16-9(17)5-20-8-3-2-6(4-7(8)15)11(12,13)14/h2-4H,5,15H2,1H3,(H,16,17,18)
InChIKeyONOMVFIZWFVRHG-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.26
Rot. Bonds3

About methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate

methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate (PubChem CID 43251143) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate
PubChem CID43251143
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Namemethyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate
SMILESCOC(=O)NC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H11F3N2O3S/c1-19-10(18)16-9(17)5-20-8-3-2-6(4-7(8)15)11(12,13)14/h2-4H,5,15H2,1H3,(H,16,17,18)
InChIKeyONOMVFIZWFVRHG-UHFFFAOYSA-N
XLogP2.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
CID 142623292
S-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl] 2,2-dimethylpropanethioate
CID 11955327
7-(Trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 12676750
2-methyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13807365
n-(2-Cyanomethylsulfanyl-5-trifluoromethylphenyl)acetamide
CID 21997631
n-(2-Cyanomethylsulfinyl-5-trifluoromethylphenyl)acetamide
CID 21997636
n-(2-Cyanomethylsulfonyl-5-trifluoromethylphenyl)acetamide
CID 21997646
n-(2-Cyanomethylsulfanyl-5-trifluoromethylphenyl)-butyramide
CID 21997649
7-(difluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 68236526
tert-butyl N-[2-[2,6-diamino-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
CID 68303415
{[2-Amino-4-(trifluoromethyl)phenyl]sulfanyl}acetic acid
CID 818210
2-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 4739330

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate?
The IUPAC name of methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate (CID 43251143) is methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate?
The canonical SMILES for methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate is COC(=O)NC(=O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate?
The InChIKey is ONOMVFIZWFVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-19-10(18)16-9(17)5-20-8-3-2-6(4-7(8)15)11(12,13)14/h2-4H,5,15H2,1H3,(H,16,17,18).
What are the key properties of methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate?
methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate has a molecular weight of 308.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate is sourced from PubChem (CID 43251143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).