2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide

C12H17BrN4O2S — CID 107965201

IUPAC2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N1CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C12H17BrN4O2S/c1-8(11(14)15-19)16-2-4-17(5-3-16)12(18)9-6-10(13)20-7-9/h6-8,19H,2-5H2,1H3,(H2,14,15)
InChIKeyXQEHYISPWPTMJP-UHFFFAOYSA-N
MW361.27 g/mol
LogP1.40
Rot. Bonds3

About 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide

2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide (PubChem CID 107965201) has the molecular formula C12H17BrN4O2S and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
PubChem CID107965201
Molecular FormulaC12H17BrN4O2S
Molecular Weight361.27 g/mol
Exact Mass360.03
IUPAC Name2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N1CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C12H17BrN4O2S/c1-8(11(14)15-19)16-2-4-17(5-3-16)12(18)9-6-10(13)20-7-9/h6-8,19H,2-5H2,1H3,(H2,14,15)
InChIKeyXQEHYISPWPTMJP-UHFFFAOYSA-N
XLogP1.40
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 51.40
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 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide (CID 107965201) is 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide is CC(C(N)=NO)N1CCN(C(=O)c2csc(Br)c2)CC1.
What is the InChIKey of 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
The InChIKey is XQEHYISPWPTMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2S/c1-8(11(14)15-19)16-2-4-17(5-3-16)12(18)9-6-10(13)20-7-9/h6-8,19H,2-5H2,1H3,(H2,14,15).
What are the key properties of 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide has a molecular weight of 361.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 107965201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).