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

C14H23N5O2S+2 — CID 7461547

IUPAC(5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)[C@H]1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C14H21N5O2S/c20-12-11(9-16-5-8-18-6-3-15-4-7-18)13(21)19(10-1-2-10)14(22)17-12/h9-11,15H,1-8H2,(H,17,20,22)/p+2/b16-9+/t11-/m0/s1
InChIKeyCNLFIVCUVKIQCQ-UJFYRASASA-P
MW325.44 g/mol
LogP-3.46
Rot. Bonds5

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

(5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461547) has the molecular formula C14H23N5O2S+2 and a molecular weight of 325.44 g/mol. Its IUPAC name is (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461547
Molecular FormulaC14H23N5O2S+2
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name(5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)[C@H]1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C14H21N5O2S/c20-12-11(9-16-5-8-18-6-3-15-4-7-18)13(21)19(10-1-2-10)14(22)17-12/h9-11,15H,1-8H2,(H,17,20,22)/p+2/b16-9+/t11-/m0/s1
InChIKeyCNLFIVCUVKIQCQ-UJFYRASASA-P
XLogP-3.46
TPSA82.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 5-3.46
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 (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461547) is (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CC2)C(=O)[C@H]1/C=N/CC[NH+]1CC[NH2+]CC1.
What is the InChIKey of (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CNLFIVCUVKIQCQ-UJFYRASASA-P. The full InChI is InChI=1S/C14H21N5O2S/c20-12-11(9-16-5-8-18-6-3-15-4-7-18)13(21)19(10-1-2-10)14(22)17-12/h9-11,15H,1-8H2,(H,17,20,22)/p+2/b16-9+/t11-/m0/s1.
What are the key properties of (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 325.44 g/mol, XLogP of -3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-cyclopropyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).