ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate

C14H18N2O3S — CID 156824244

IUPACethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(CC)=N/c1ccc(SCC=O)cc1
InChIInChI=1S/C14H18N2O3S/c1-3-13(16-14(18)19-4-2)15-11-5-7-12(8-6-11)20-10-9-17/h5-9H,3-4,10H2,1-2H3,(H,15,16,18)
InChIKeyIIQIGNWODCICKN-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.16
Rot. Bonds6

About ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate

ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate (PubChem CID 156824244) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate
PubChem CID156824244
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(CC)=N/c1ccc(SCC=O)cc1
InChIInChI=1S/C14H18N2O3S/c1-3-13(16-14(18)19-4-2)15-11-5-7-12(8-6-11)20-10-9-17/h5-9H,3-4,10H2,1-2H3,(H,15,16,18)
InChIKeyIIQIGNWODCICKN-UHFFFAOYSA-N
XLogP3.16
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.16
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'}

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Related Compounds

ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
methyl 4-(2-oxoethylsulfanyl)benzoate
CID 11557543
ethyl N-[N-(3-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824410
ethyl N-[N-(2-bromophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824409
ethyl N-[N-(2-chlorophenyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824446
ethyl N-[2-(4-fluorophenyl)sulfanylacetyl]carbamate
CID 2635095
ethyl N-[N-(2-bromo-4-pyridinyl)-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824318
ethyl N-[N-benzyl-C-(2-oxoethylsulfanyl)carbonimidoyl]carbamate
CID 156824387
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate
CID 136921362
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735

Frequently Asked Questions

What is the IUPAC name of ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate (CID 156824244) is ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate is CCOC(=O)N/C(CC)=N/c1ccc(SCC=O)cc1.
What is the InChIKey of ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate?
The InChIKey is IIQIGNWODCICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-13(16-14(18)19-4-2)15-11-5-7-12(8-6-11)20-10-9-17/h5-9H,3-4,10H2,1-2H3,(H,15,16,18).
What are the key properties of ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate?
ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate has a molecular weight of 294.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate is sourced from PubChem (CID 156824244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).