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

C13H20N2O3S — CID 140927966

IUPACtert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)18-12(16)15-19(4,17)11-7-5-6-10(8-11)9-14/h5-8H,9,14H2,1-4H3
InChIKeyAXULPVINVGWHFC-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.54
Rot. Bonds2

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

tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 140927966) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID140927966
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nametert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)18-12(16)15-19(4,17)11-7-5-6-10(8-11)9-14/h5-8H,9,14H2,1-4H3
InChIKeyAXULPVINVGWHFC-UHFFFAOYSA-N
XLogP2.54
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
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 N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 11484209
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
[3-(2-methylsulfonylpropan-2-yl)phenyl]methanamine
CID 115036313
[3-(2,2-difluoropropylsulfonyl)phenyl]methanamine
CID 84706979
tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate
CID 122366374
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 140927966) is tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)c1cccc(CN)c1.
What is the InChIKey of tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is AXULPVINVGWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,3)18-12(16)15-19(4,17)11-7-5-6-10(8-11)9-14/h5-8H,9,14H2,1-4H3.
What are the key properties of tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 284.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 140927966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).