[(E)-(4-bromothiophen-2-yl)methylideneamino]urea

C6H6BrN3OS — CID 5401679

IUPAC[(E)-(4-bromothiophen-2-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cc(Br)cs1
InChIInChI=1S/C6H6BrN3OS/c7-4-1-5(12-3-4)2-9-10-6(8)11/h1-3H,(H3,8,10,11)/b9-2+
InChIKeyJZOFYYASDGJJAH-XNWCZRBMSA-N
MW248.11 g/mol
LogP1.51
Rot. Bonds2

About [(E)-(4-bromothiophen-2-yl)methylideneamino]urea

[(E)-(4-bromothiophen-2-yl)methylideneamino]urea (PubChem CID 5401679) has the molecular formula C6H6BrN3OS and a molecular weight of 248.11 g/mol. Its IUPAC name is [(E)-(4-bromothiophen-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(4-bromothiophen-2-yl)methylideneamino]urea
PubChem CID5401679
Molecular FormulaC6H6BrN3OS
Molecular Weight248.11 g/mol
Exact Mass246.94
IUPAC Name[(E)-(4-bromothiophen-2-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cc(Br)cs1
InChIInChI=1S/C6H6BrN3OS/c7-4-1-5(12-3-4)2-9-10-6(8)11/h1-3H,(H3,8,10,11)/b9-2+
InChIKeyJZOFYYASDGJJAH-XNWCZRBMSA-N
XLogP1.51
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 51.51
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 [(E)-(4-bromothiophen-2-yl)methylideneamino]urea?
The IUPAC name of [(E)-(4-bromothiophen-2-yl)methylideneamino]urea (CID 5401679) is [(E)-(4-bromothiophen-2-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(4-bromothiophen-2-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(4-bromothiophen-2-yl)methylideneamino]urea is NC(=O)N/N=C/c1cc(Br)cs1.
What is the InChIKey of [(E)-(4-bromothiophen-2-yl)methylideneamino]urea?
The InChIKey is JZOFYYASDGJJAH-XNWCZRBMSA-N. The full InChI is InChI=1S/C6H6BrN3OS/c7-4-1-5(12-3-4)2-9-10-6(8)11/h1-3H,(H3,8,10,11)/b9-2+.
What are the key properties of [(E)-(4-bromothiophen-2-yl)methylideneamino]urea?
[(E)-(4-bromothiophen-2-yl)methylideneamino]urea has a molecular weight of 248.11 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-bromothiophen-2-yl)methylideneamino]urea is sourced from PubChem (CID 5401679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).