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

C15H23N4O2S+ — CID 7367934

IUPAC(5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C15H22N4O2S/c1-2-7-19-14(21)12(13(20)17-15(19)22)11-16-6-10-18-8-4-3-5-9-18/h2,11-12H,1,3-10H2,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1
InChIKeyWSOBNLIUEWVKNM-JASJWYONSA-O
MW323.44 g/mol
LogP-0.83
Rot. Bonds6

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

(5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367934) has the molecular formula C15H23N4O2S+ and a molecular weight of 323.44 g/mol. Its IUPAC name is (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367934
Molecular FormulaC15H23N4O2S+
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC Name(5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C15H22N4O2S/c1-2-7-19-14(21)12(13(20)17-15(19)22)11-16-6-10-18-8-4-3-5-9-18/h2,11-12H,1,3-10H2,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1
InChIKeyWSOBNLIUEWVKNM-JASJWYONSA-O
XLogP-0.83
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 5-0.83
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367934) is (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)[C@@H](/C=N/CC[NH+]2CCCCC2)C(=O)NC1=S.
What is the InChIKey of (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WSOBNLIUEWVKNM-JASJWYONSA-O. The full InChI is InChI=1S/C15H22N4O2S/c1-2-7-19-14(21)12(13(20)17-15(19)22)11-16-6-10-18-8-4-3-5-9-18/h2,11-12H,1,3-10H2,(H,17,20,22)/p+1/b16-11+/t12-/m0/s1.
What are the key properties of (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 323.44 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).