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

C7H8BrN3OS — CID 5391641

IUPAC[(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea
SMILESCc1sc(/C=N\NC(N)=O)cc1Br
InChIInChI=1S/C7H8BrN3OS/c1-4-6(8)2-5(13-4)3-10-11-7(9)12/h2-3H,1H3,(H3,9,11,12)/b10-3-
InChIKeySXHWUVHPTLSPMB-KMKOMSMNSA-N
MW262.13 g/mol
LogP1.82
Rot. Bonds2

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

[(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea (PubChem CID 5391641) has the molecular formula C7H8BrN3OS and a molecular weight of 262.13 g/mol. Its IUPAC name is [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea
PubChem CID5391641
Molecular FormulaC7H8BrN3OS
Molecular Weight262.13 g/mol
Exact Mass260.96
IUPAC Name[(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea
SMILESCc1sc(/C=N\NC(N)=O)cc1Br
InChIInChI=1S/C7H8BrN3OS/c1-4-6(8)2-5(13-4)3-10-11-7(9)12/h2-3H,1H3,(H3,9,11,12)/b10-3-
InChIKeySXHWUVHPTLSPMB-KMKOMSMNSA-N
XLogP1.82
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.82
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-methylthiophen-2-yl)methylideneamino]urea?
The IUPAC name of [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea (CID 5391641) is [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea.
What is the SMILES notation for [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea?
The canonical SMILES for [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea is Cc1sc(/C=N\NC(N)=O)cc1Br.
What is the InChIKey of [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea?
The InChIKey is SXHWUVHPTLSPMB-KMKOMSMNSA-N. The full InChI is InChI=1S/C7H8BrN3OS/c1-4-6(8)2-5(13-4)3-10-11-7(9)12/h2-3H,1H3,(H3,9,11,12)/b10-3-.
What are the key properties of [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea?
[(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea has a molecular weight of 262.13 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(4-bromo-5-methylthiophen-2-yl)methylideneamino]urea is sourced from PubChem (CID 5391641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).