ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate

C13H16N2O3S — CID 156824387

IUPACethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N/Cc1ccccc1)SCC=O
InChIInChI=1S/C13H16N2O3S/c1-2-18-13(17)15-12(19-9-8-16)14-10-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,14,15,17)
InChIKeyOXQJLMDPSLSBFN-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.22
Rot. Bonds5

About ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate

ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate (PubChem CID 156824387) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
PubChem CID156824387
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N/Cc1ccccc1)SCC=O
InChIInChI=1S/C13H16N2O3S/c1-2-18-13(17)15-12(19-9-8-16)14-10-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,14,15,17)
InChIKeyOXQJLMDPSLSBFN-UHFFFAOYSA-N
XLogP2.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[N-(2-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824446
ethyl N-[N-(2-bromophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824409
ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824410
ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824318
ethyl 2-benzylimino-2-hydrazinylacetate
CID 144684683
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
benzene;ethyl N-benzylcarbamate
CID 67715166
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate
CID 139222881
ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate (CID 156824387) is ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate is CCOC(=O)N/C(=N/Cc1ccccc1)SCC=O.
What is the InChIKey of ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
The InChIKey is OXQJLMDPSLSBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-18-13(17)15-12(19-9-8-16)14-10-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,14,15,17).
What are the key properties of ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate?
ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate has a molecular weight of 280.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate is sourced from PubChem (CID 156824387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).