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

C10H14BrN3O2S — CID 79680504

IUPAC4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(Cc2cc(Br)cs2)CCO1
InChIInChI=1S/C10H14BrN3O2S/c11-7-3-8(17-6-7)4-14-1-2-16-9(5-14)10(12)13-15/h3,6,9,15H,1-2,4-5H2,(H2,12,13)
InChIKeyRFJTUMFWGYCLJS-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.46
Rot. Bonds3

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

4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide (PubChem CID 79680504) has the molecular formula C10H14BrN3O2S and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide
PubChem CID79680504
Molecular FormulaC10H14BrN3O2S
Molecular Weight320.21 g/mol
Exact Mass319.00
IUPAC Name4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(Cc2cc(Br)cs2)CCO1
InChIInChI=1S/C10H14BrN3O2S/c11-7-3-8(17-6-7)4-14-1-2-16-9(5-14)10(12)13-15/h3,6,9,15H,1-2,4-5H2,(H2,12,13)
InChIKeyRFJTUMFWGYCLJS-UHFFFAOYSA-N
XLogP1.46
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide (CID 79680504) is 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide is NC(=NO)C1CN(Cc2cc(Br)cs2)CCO1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
The InChIKey is RFJTUMFWGYCLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S/c11-7-3-8(17-6-7)4-14-1-2-16-9(5-14)10(12)13-15/h3,6,9,15H,1-2,4-5H2,(H2,12,13).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide has a molecular weight of 320.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl]-N'-hydroxymorpholine-2-carboximidamide is sourced from PubChem (CID 79680504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).