2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium

C15H27N4O2S+ — CID 7461755

IUPAC2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
SMILESCC[C@H](C)N1C(=O)[C@@H](/C=N/CC[NH+](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)/p+1/b16-10+/t11-,12-/m0/s1
InChIKeyPQMCDMFVQCIJFG-ATARQRRYSA-O
MW327.47 g/mol
LogP-0.36
Rot. Bonds8

About 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium

2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium (PubChem CID 7461755) has the molecular formula C15H27N4O2S+ and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
PubChem CID7461755
Molecular FormulaC15H27N4O2S+
Molecular Weight327.47 g/mol
Exact Mass327.18
IUPAC Name2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
SMILESCC[C@H](C)N1C(=O)[C@@H](/C=N/CC[NH+](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)/p+1/b16-10+/t11-,12-/m0/s1
InChIKeyPQMCDMFVQCIJFG-ATARQRRYSA-O
XLogP-0.36
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
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 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium (CID 7461755) is 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium is CC[C@H](C)N1C(=O)[C@@H](/C=N/CC[NH+](CC)CC)C(=O)NC1=S.
What is the InChIKey of 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The InChIKey is PQMCDMFVQCIJFG-ATARQRRYSA-O. 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)/p+1/b16-10+/t11-,12-/m0/s1.
What are the key properties of 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium has a molecular weight of 327.47 g/mol, XLogP of -0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 7461755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).