(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H23N5O2S+2 — CID 6996933

IUPAC(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)NC1=S
InChIInChI=1S/C13H21N5O2S/c1-2-18-12(20)10(11(19)16-13(18)21)9-15-5-8-17-6-3-14-4-7-17/h9-10,14H,2-8H2,1H3,(H,16,19,21)/p+2/b15-9+/t10-/m1/s1
InChIKeyZYSDGCQVIQEIFS-KXUVPBGPSA-P
MW313.43 g/mol
LogP-3.60
Rot. Bonds5

About (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6996933) has the molecular formula C13H23N5O2S+2 and a molecular weight of 313.43 g/mol. Its IUPAC name is (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6996933
Molecular FormulaC13H23N5O2S+2
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)NC1=S
InChIInChI=1S/C13H21N5O2S/c1-2-18-12(20)10(11(19)16-13(18)21)9-15-5-8-17-6-3-14-4-7-17/h9-10,14H,2-8H2,1H3,(H,16,19,21)/p+2/b15-9+/t10-/m1/s1
InChIKeyZYSDGCQVIQEIFS-KXUVPBGPSA-P
XLogP-3.60
TPSA82.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 5-3.60
H-Bond Donors ≤ 53
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 (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6996933) is (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)[C@H](/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)NC1=S.
What is the InChIKey of (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZYSDGCQVIQEIFS-KXUVPBGPSA-P. The full InChI is InChI=1S/C13H21N5O2S/c1-2-18-12(20)10(11(19)16-13(18)21)9-15-5-8-17-6-3-14-4-7-17/h9-10,14H,2-8H2,1H3,(H,16,19,21)/p+2/b15-9+/t10-/m1/s1.
What are the key properties of (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 313.43 g/mol, XLogP of -3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6996933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).