[(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea

C8H10BrN3OS — CID 5391643

IUPAC[(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea
SMILESCCc1sc(/C=N\NC(N)=O)cc1Br
InChIInChI=1S/C8H10BrN3OS/c1-2-7-6(9)3-5(14-7)4-11-12-8(10)13/h3-4H,2H2,1H3,(H3,10,12,13)/b11-4-
InChIKeyXJQPHULAQYZRPL-WCIBSUBMSA-N
MW276.16 g/mol
LogP2.08
Rot. Bonds3

About [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea

[(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea (PubChem CID 5391643) has the molecular formula C8H10BrN3OS and a molecular weight of 276.16 g/mol. Its IUPAC name is [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea
PubChem CID5391643
Molecular FormulaC8H10BrN3OS
Molecular Weight276.16 g/mol
Exact Mass274.97
IUPAC Name[(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea
SMILESCCc1sc(/C=N\NC(N)=O)cc1Br
InChIInChI=1S/C8H10BrN3OS/c1-2-7-6(9)3-5(14-7)4-11-12-8(10)13/h3-4H,2H2,1H3,(H3,10,12,13)/b11-4-
InChIKeyXJQPHULAQYZRPL-WCIBSUBMSA-N
XLogP2.08
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.08
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 [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea?
The IUPAC name of [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea (CID 5391643) is [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea.
What is the SMILES notation for [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea?
The canonical SMILES for [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea is CCc1sc(/C=N\NC(N)=O)cc1Br.
What is the InChIKey of [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea?
The InChIKey is XJQPHULAQYZRPL-WCIBSUBMSA-N. The full InChI is InChI=1S/C8H10BrN3OS/c1-2-7-6(9)3-5(14-7)4-11-12-8(10)13/h3-4H,2H2,1H3,(H3,10,12,13)/b11-4-.
What are the key properties of [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea?
[(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea has a molecular weight of 276.16 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(4-bromo-5-ethylthiophen-2-yl)methylideneamino]urea is sourced from PubChem (CID 5391643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).