ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate

C8H9BrN2O2S — CID 6056223

IUPACethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1cc(Br)cs1
InChIInChI=1S/C8H9BrN2O2S/c1-2-13-8(12)11-10-4-7-3-6(9)5-14-7/h3-5H,2H2,1H3,(H,11,12)/b10-4-
InChIKeyISEALTRSDQJYJZ-WMZJFQQLSA-N
MW277.14 g/mol
LogP2.59
Rot. Bonds3

About ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate

ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate (PubChem CID 6056223) has the molecular formula C8H9BrN2O2S and a molecular weight of 277.14 g/mol. Its IUPAC name is ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate
PubChem CID6056223
Molecular FormulaC8H9BrN2O2S
Molecular Weight277.14 g/mol
Exact Mass275.96
IUPAC Nameethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1cc(Br)cs1
InChIInChI=1S/C8H9BrN2O2S/c1-2-13-8(12)11-10-4-7-3-6(9)5-14-7/h3-5H,2H2,1H3,(H,11,12)/b10-4-
InChIKeyISEALTRSDQJYJZ-WMZJFQQLSA-N
XLogP2.59
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate (CID 6056223) is ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate is CCOC(=O)N/N=C\c1cc(Br)cs1.
What is the InChIKey of ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate?
The InChIKey is ISEALTRSDQJYJZ-WMZJFQQLSA-N. The full InChI is InChI=1S/C8H9BrN2O2S/c1-2-13-8(12)11-10-4-7-3-6(9)5-14-7/h3-5H,2H2,1H3,(H,11,12)/b10-4-.
What are the key properties of ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate?
ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate has a molecular weight of 277.14 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]carbamate is sourced from PubChem (CID 6056223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).