[4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

C10H15N4OS+ — CID 8007596

IUPAC[4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESNC(N)=[N+]1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C10H14N4OS/c11-10(12)14-5-3-13(4-6-14)9(15)8-2-1-7-16-8/h1-2,7H,3-6H2,(H3,11,12)/p+1
InChIKeyVPJNLGJEFSUWEY-UHFFFAOYSA-O
MW239.32 g/mol
LogP-0.51
Rot. Bonds1

About [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

[4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 8007596) has the molecular formula C10H15N4OS+ and a molecular weight of 239.32 g/mol. Its IUPAC name is [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID8007596
Molecular FormulaC10H15N4OS+
Molecular Weight239.32 g/mol
Exact Mass239.10
IUPAC Name[4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESNC(N)=[N+]1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C10H14N4OS/c11-10(12)14-5-3-13(4-6-14)9(15)8-2-1-7-16-8/h1-2,7H,3-6H2,(H3,11,12)/p+1
InChIKeyVPJNLGJEFSUWEY-UHFFFAOYSA-O
XLogP-0.51
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
(4-aminophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119689026
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
N-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 47127631
1H-pyrrol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110801970

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 8007596) is [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is NC(N)=[N+]1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VPJNLGJEFSUWEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N4OS/c11-10(12)14-5-3-13(4-6-14)9(15)8-2-1-7-16-8/h1-2,7H,3-6H2,(H3,11,12)/p+1.
What are the key properties of [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 239.32 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylidene)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 8007596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).