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

C10H11FN2O3S — CID 43304109

IUPACmethyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate
SMILESCOC(=O)NC(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C10H11FN2O3S/c1-16-10(15)13-9(14)5-17-8-3-2-6(11)4-7(8)12/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyVKALBMKSYQRNKL-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.38
Rot. Bonds3

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

methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate (PubChem CID 43304109) has the molecular formula C10H11FN2O3S and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate
PubChem CID43304109
Molecular FormulaC10H11FN2O3S
Molecular Weight258.27 g/mol
Exact Mass258.05
IUPAC Namemethyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate
SMILESCOC(=O)NC(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C10H11FN2O3S/c1-16-10(15)13-9(14)5-17-8-3-2-6(11)4-7(8)12/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyVKALBMKSYQRNKL-UHFFFAOYSA-N
XLogP1.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.38
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

methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate
CID 43251143
2-(2-amino-4-fluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 43304176
N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 43304252
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 43304409
2-(2-amino-4-fluorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 43304215
N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]furan-2-carboxamide
CID 43304156
2-(2-amino-4-fluorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43304169
ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
CID 43303930
5-fluoro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 43304435
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-bromo-2-chlorophenyl)acetamide
CID 43304005
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 43304145

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate?
The IUPAC name of methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate (CID 43304109) is methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate.
What is the SMILES notation for methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate?
The canonical SMILES for methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate is COC(=O)NC(=O)CSc1ccc(F)cc1N.
What is the InChIKey of methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate?
The InChIKey is VKALBMKSYQRNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3S/c1-16-10(15)13-9(14)5-17-8-3-2-6(11)4-7(8)12/h2-4H,5,12H2,1H3,(H,13,14,15).
What are the key properties of methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate?
methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate has a molecular weight of 258.27 g/mol, XLogP of 1.38, 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-fluorophenyl)sulfanylacetyl]carbamate is sourced from PubChem (CID 43304109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).