(5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H26N4O2S — CID 7461754

IUPAC(5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)N1C(=O)[C@@H](/C=N/CCN(CC)CC)C(=O)NC1=S
InChIInChI=1S/C15H26N4O2S/c1-5-11(4)19-14(21)12(13(20)17-15(19)22)10-16-8-9-18(6-2)7-3/h10-12H,5-9H2,1-4H3,(H,17,20,22)/b16-10+/t11-,12+/m1/s1
InChIKeyPQMCDMFVQCIJFG-GIBJHAEVSA-N
MW326.47 g/mol
LogP1.06
Rot. Bonds8

About (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461754) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461754
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name(5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)N1C(=O)[C@@H](/C=N/CCN(CC)CC)C(=O)NC1=S
InChIInChI=1S/C15H26N4O2S/c1-5-11(4)19-14(21)12(13(20)17-15(19)22)10-16-8-9-18(6-2)7-3/h10-12H,5-9H2,1-4H3,(H,17,20,22)/b16-10+/t11-,12+/m1/s1
InChIKeyPQMCDMFVQCIJFG-GIBJHAEVSA-N
XLogP1.06
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461754) is (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)N1C(=O)[C@@H](/C=N/CCN(CC)CC)C(=O)NC1=S.
What is the InChIKey of (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PQMCDMFVQCIJFG-GIBJHAEVSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-5-11(4)19-14(21)12(13(20)17-15(19)22)10-16-8-9-18(6-2)7-3/h10-12H,5-9H2,1-4H3,(H,17,20,22)/b16-10+/t11-,12+/m1/s1.
What are the key properties of (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 326.47 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2R)-butan-2-yl]-5-[2-(diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).