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

C14H23N4O2S+ — CID 6997407

IUPAC1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCCCC2)C(=O)N(C)C1=S
InChIInChI=1S/C14H22N4O2S/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-6-9-18-7-4-3-5-8-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+
InChIKeyHHDXTQZKERBREA-XNTDXEJSSA-O
MW311.43 g/mol
LogP-1.04
Rot. Bonds4

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

1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6997407) has the molecular formula C14H23N4O2S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6997407
Molecular FormulaC14H23N4O2S+
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCCCC2)C(=O)N(C)C1=S
InChIInChI=1S/C14H22N4O2S/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-6-9-18-7-4-3-5-8-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+
InChIKeyHHDXTQZKERBREA-XNTDXEJSSA-O
XLogP-1.04
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
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 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6997407) is 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(/C=N/CC[NH+]2CCCCC2)C(=O)N(C)C1=S.
What is the InChIKey of 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HHDXTQZKERBREA-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H22N4O2S/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-6-9-18-7-4-3-5-8-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+.
What are the key properties of 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-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 -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6997407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).