N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide

C12H11BrN2S — CID 63362894

IUPACN'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide
SMILESN/C(=N\Cc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C12H11BrN2S/c13-10-6-11(16-8-10)7-15-12(14)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,14,15)
InChIKeyCGESOYOXDXWNRM-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.42
Rot. Bonds3

About N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide

N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide (PubChem CID 63362894) has the molecular formula C12H11BrN2S and a molecular weight of 295.20 g/mol. Its IUPAC name is N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide
PubChem CID63362894
Molecular FormulaC12H11BrN2S
Molecular Weight295.20 g/mol
Exact Mass293.98
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide
SMILESN/C(=N\Cc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C12H11BrN2S/c13-10-6-11(16-8-10)7-15-12(14)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,14,15)
InChIKeyCGESOYOXDXWNRM-UHFFFAOYSA-N
XLogP3.42
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide (CID 63362894) is N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide is N/C(=N\Cc1cc(Br)cs1)c1ccccc1.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide?
The InChIKey is CGESOYOXDXWNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c13-10-6-11(16-8-10)7-15-12(14)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,14,15).
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide?
N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide has a molecular weight of 295.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromothiophen-2-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 63362894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).