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

C12H17N3O2S — CID 7461711

IUPAC(5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)N1C(=O)[C@H](/C=N/C2CC2)C(=O)NC1=S
InChIInChI=1S/C12H17N3O2S/c1-3-7(2)15-11(17)9(6-13-8-4-5-8)10(16)14-12(15)18/h6-9H,3-5H2,1-2H3,(H,14,16,18)/b13-6+/t7-,9+/m0/s1
InChIKeyVUIXUXBAHPXYGK-XEWVBKLBSA-N
MW267.35 g/mol
LogP0.88
Rot. Bonds4

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

(5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461711) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461711
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)N1C(=O)[C@H](/C=N/C2CC2)C(=O)NC1=S
InChIInChI=1S/C12H17N3O2S/c1-3-7(2)15-11(17)9(6-13-8-4-5-8)10(16)14-12(15)18/h6-9H,3-5H2,1-2H3,(H,14,16,18)/b13-6+/t7-,9+/m0/s1
InChIKeyVUIXUXBAHPXYGK-XEWVBKLBSA-N
XLogP0.88
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461711) is (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@H](C)N1C(=O)[C@H](/C=N/C2CC2)C(=O)NC1=S.
What is the InChIKey of (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VUIXUXBAHPXYGK-XEWVBKLBSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-7(2)15-11(17)9(6-13-8-4-5-8)10(16)14-12(15)18/h6-9H,3-5H2,1-2H3,(H,14,16,18)/b13-6+/t7-,9+/m0/s1.
What are the key properties of (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 267.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-butan-2-yl]-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).