[1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid

C7H6Br2N2O2S — CID 173170429

IUPAC[1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid
SMILESCC(=NNC(=O)O)c1sc(Br)cc1Br
InChIInChI=1S/C7H6Br2N2O2S/c1-3(10-11-7(12)13)6-4(8)2-5(9)14-6/h2,11H,1H3,(H,12,13)
InChIKeyKZQJXXQZEDYSBS-UHFFFAOYSA-N
MW342.01 g/mol
LogP3.26
Rot. Bonds2

About [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid

[1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid (PubChem CID 173170429) has the molecular formula C7H6Br2N2O2S and a molecular weight of 342.01 g/mol. Its IUPAC name is [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid.

Molecular Properties

Compound Name[1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid
PubChem CID173170429
Molecular FormulaC7H6Br2N2O2S
Molecular Weight342.01 g/mol
Exact Mass339.85
IUPAC Name[1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid
SMILESCC(=NNC(=O)O)c1sc(Br)cc1Br
InChIInChI=1S/C7H6Br2N2O2S/c1-3(10-11-7(12)13)6-4(8)2-5(9)14-6/h2,11H,1H3,(H,12,13)
InChIKeyKZQJXXQZEDYSBS-UHFFFAOYSA-N
XLogP3.26
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.01
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid?
The IUPAC name of [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid (CID 173170429) is [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid.
What is the SMILES notation for [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid?
The canonical SMILES for [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid is CC(=NNC(=O)O)c1sc(Br)cc1Br.
What is the InChIKey of [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid?
The InChIKey is KZQJXXQZEDYSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2N2O2S/c1-3(10-11-7(12)13)6-4(8)2-5(9)14-6/h2,11H,1H3,(H,12,13).
What are the key properties of [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid?
[1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid has a molecular weight of 342.01 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dibromothiophen-2-yl)ethylideneamino]carbamic acid is sourced from PubChem (CID 173170429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).