(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H23N4O2S+ — CID 6997543

IUPAC(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C14H22N4O2S/c1-2-18-13(20)11(12(19)16-14(18)21)10-15-6-9-17-7-4-3-5-8-17/h10-11H,2-9H2,1H3,(H,16,19,21)/p+1/b15-10+/t11-/m0/s1
InChIKeyWOBAUULFOBZUMF-KBVGCWLLSA-O
MW311.43 g/mol
LogP-0.99
Rot. Bonds5

About (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6997543) has the molecular formula C14H23N4O2S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6997543
Molecular FormulaC14H23N4O2S+
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C14H22N4O2S/c1-2-18-13(20)11(12(19)16-14(18)21)10-15-6-9-17-7-4-3-5-8-17/h10-11H,2-9H2,1H3,(H,16,19,21)/p+1/b15-10+/t11-/m0/s1
InChIKeyWOBAUULFOBZUMF-KBVGCWLLSA-O
XLogP-0.99
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6997543) is (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C(=O)NC1=S.
What is the InChIKey of (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WOBAUULFOBZUMF-KBVGCWLLSA-O. The full InChI is InChI=1S/C14H22N4O2S/c1-2-18-13(20)11(12(19)16-14(18)21)10-15-6-9-17-7-4-3-5-8-17/h10-11H,2-9H2,1H3,(H,16,19,21)/p+1/b15-10+/t11-/m0/s1.
What are the key properties of (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 311.43 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6997543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).