tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

C12H18N2O3S — CID 169124324

IUPACtert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@](C)(=O)c1cccc(N)c1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(15)14-18(4,16)10-7-5-6-9(13)8-10/h5-8H,13H2,1-4H3/t18-/m1/s1
InChIKeyOYNLBAKNGALJIX-GOSISDBHSA-N
MW270.35 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 169124324) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID169124324
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@](C)(=O)c1cccc(N)c1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(15)14-18(4,16)10-7-5-6-9(13)8-10/h5-8H,13H2,1-4H3/t18-/m1/s1
InChIKeyOYNLBAKNGALJIX-GOSISDBHSA-N
XLogP2.66
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140927966
tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
CID 59912049
tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134489707
methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate
CID 156565766
3-aminobenzenesulfonic acid;azane
CID 173113808
tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 11484209
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 165397471
3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
CID 142730592
tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 170184542
2-(3-aminophenyl)sulfonyl-N,2-dimethylpropanamide
CID 118665805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate (CID 169124324) is tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=[S@](C)(=O)c1cccc(N)c1.
What is the InChIKey of tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is OYNLBAKNGALJIX-GOSISDBHSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)17-11(15)14-18(4,16)10-7-5-6-9(13)8-10/h5-8H,13H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 270.35 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 169124324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).