ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate

C11H15BrN2O3S — CID 91594924

IUPACethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate
SMILESCC=S(=O)(NC(=O)OCC)c1ccc(N)cc1Br
InChIInChI=1S/C11H15BrN2O3S/c1-3-17-11(15)14-18(16,4-2)10-6-5-8(13)7-9(10)12/h4-7H,3,13H2,1-2H3,(H,14,15,16)
InChIKeyTVEYTUBZMCXMSD-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.16
Rot. Bonds3

About ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 91594924) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate
PubChem CID91594924
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Nameethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate
SMILESCC=S(=O)(NC(=O)OCC)c1ccc(N)cc1Br
InChIInChI=1S/C11H15BrN2O3S/c1-3-17-11(15)14-18(16,4-2)10-6-5-8(13)7-9(10)12/h4-7H,3,13H2,1-2H3,(H,14,15,16)
InChIKeyTVEYTUBZMCXMSD-UHFFFAOYSA-N
XLogP2.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate?
The IUPAC name of ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate (CID 91594924) is ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate.
What is the SMILES notation for ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate?
The canonical SMILES for ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate is CC=S(=O)(NC(=O)OCC)c1ccc(N)cc1Br.
What is the InChIKey of ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate?
The InChIKey is TVEYTUBZMCXMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-3-17-11(15)14-18(16,4-2)10-6-5-8(13)7-9(10)12/h4-7H,3,13H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate?
ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 335.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 91594924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).