benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate

C12H16N2O2S — CID 14023637

IUPACbenzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
SMILESCCN(CC(N)=S)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-2-14(8-11(13)17)12(15)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,17)
InChIKeyHJHSTPMUUWSYPU-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.93
Rot. Bonds5

About benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate

benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate (PubChem CID 14023637) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
PubChem CID14023637
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namebenzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
SMILESCCN(CC(N)=S)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-2-14(8-11(13)17)12(15)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,17)
InChIKeyHJHSTPMUUWSYPU-UHFFFAOYSA-N
XLogP1.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-ethyl-N-[2-(methylamino)-2-oxoethyl]carbamate
CID 130159213
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 138986512
benzyl N-acetyl-N-aminocarbamate
CID 67604274
4-amino-2-[ethyl(phenylmethoxycarbonyl)amino]-2-hydroxy-3-oxobutanoic acid
CID 70145361

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate?
The IUPAC name of benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate (CID 14023637) is benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate.
What is the SMILES notation for benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate?
The canonical SMILES for benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate is CCN(CC(N)=S)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate?
The InChIKey is HJHSTPMUUWSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-14(8-11(13)17)12(15)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,17).
What are the key properties of benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate?
benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate has a molecular weight of 252.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate is sourced from PubChem (CID 14023637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).