(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone

C11H16N2OS — CID 20723386

IUPAC(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
SMILES[CH2-][NH+]1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C11H16N2OS/c1-12-5-3-6-13(8-7-12)11(14)10-4-2-9-15-10/h2,4,9,12H,1,3,5-8H2
InChIKeySVJLZUNYRYWGAY-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.27
Rot. Bonds1

About (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone

(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone (PubChem CID 20723386) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
PubChem CID20723386
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
SMILES[CH2-][NH+]1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C11H16N2OS/c1-12-5-3-6-13(8-7-12)11(14)10-4-2-9-15-10/h2,4,9,12H,1,3,5-8H2
InChIKeySVJLZUNYRYWGAY-UHFFFAOYSA-N
XLogP0.27
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
[4-(4-fluorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4278815
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7121965
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215

Frequently Asked Questions

What is the IUPAC name of (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone?
The IUPAC name of (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone (CID 20723386) is (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone is [CH2-][NH+]1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone?
The InChIKey is SVJLZUNYRYWGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-12-5-3-6-13(8-7-12)11(14)10-4-2-9-15-10/h2,4,9,12H,1,3,5-8H2.
What are the key properties of (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone?
(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone has a molecular weight of 224.33 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 20723386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).