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

C14H22N4O2S — CID 6997408

IUPAC1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(/C=N/CCN2CCCCC2)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/b15-10+
InChIKeyHHDXTQZKERBREA-XNTDXEJSSA-N
MW310.42 g/mol
LogP0.37
Rot. Bonds4

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

1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6997408) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6997408
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(/C=N/CCN2CCCCC2)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/b15-10+
InChIKeyHHDXTQZKERBREA-XNTDXEJSSA-N
XLogP0.37
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2,6-Diethyl-4-(2-piperidin-1-ylethyliminomethyl)-1,2,6-thiadiazinane-3,5-dione
CID 57103098
5-[2-(Diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995290
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544
1,3-Dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7232788
1,3-Dimethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7232789
1,3-Dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7336034
5-[3-(Dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367049
5-[2-(Diethylamino)ethyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367267

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6997408) is 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(/C=N/CCN2CCCCC2)C(=O)N(C)C1=S.
What is the InChIKey of 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HHDXTQZKERBREA-XNTDXEJSSA-N. 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/b15-10+.
What are the key properties of 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 310.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6997408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).