2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride

C7H8Cl2N2OS — CID 88817367

IUPAC2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(=O)Cl)s1
InChIInChI=1S/C7H7ClN2OS.ClH/c8-6(11)3-4-1-2-5(12-4)7(9)10;/h1-2H,3H2,(H3,9,10);1H
InChIKeyGZPUQDYHAXAELN-UHFFFAOYSA-N
MW239.13 g/mol
LogP1.76
Rot. Bonds3

About 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride

2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride (PubChem CID 88817367) has the molecular formula C7H8Cl2N2OS and a molecular weight of 239.13 g/mol. Its IUPAC name is 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride.

Molecular Properties

Compound Name2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride
PubChem CID88817367
Molecular FormulaC7H8Cl2N2OS
Molecular Weight239.13 g/mol
Exact Mass237.97
IUPAC Name2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(=O)Cl)s1
InChIInChI=1S/C7H7ClN2OS.ClH/c8-6(11)3-4-1-2-5(12-4)7(9)10;/h1-2H,3H2,(H3,9,10);1H
InChIKeyGZPUQDYHAXAELN-UHFFFAOYSA-N
XLogP1.76
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride?
The IUPAC name of 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride (CID 88817367) is 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride.
What is the SMILES notation for 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride?
The canonical SMILES for 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC(=O)Cl)s1.
What is the InChIKey of 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride?
The InChIKey is GZPUQDYHAXAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2OS.ClH/c8-6(11)3-4-1-2-5(12-4)7(9)10;/h1-2H,3H2,(H3,9,10);1H.
What are the key properties of 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride?
2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride has a molecular weight of 239.13 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoylthiophen-2-yl)acetyl chloride;hydrochloride is sourced from PubChem (CID 88817367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).