5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H17N3O2S — CID 6937492

IUPAC5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/[C@H](C)CC)C(=O)NC1=S
InChIInChI=1S/C12H17N3O2S/c1-4-6-15-11(17)9(7-13-8(3)5-2)10(16)14-12(15)18/h4,7-9H,1,5-6H2,2-3H3,(H,14,16,18)/b13-7+/t8-,9?/m1/s1
InChIKeyCEIPPWVPWSUWRP-XFKQBLEVSA-N
MW267.35 g/mol
LogP0.90
Rot. Bonds5

About 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6937492) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6937492
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/[C@H](C)CC)C(=O)NC1=S
InChIInChI=1S/C12H17N3O2S/c1-4-6-15-11(17)9(7-13-8(3)5-2)10(16)14-12(15)18/h4,7-9H,1,5-6H2,2-3H3,(H,14,16,18)/b13-7+/t8-,9?/m1/s1
InChIKeyCEIPPWVPWSUWRP-XFKQBLEVSA-N
XLogP0.90
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.90
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6937492) is 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/[C@H](C)CC)C(=O)NC1=S.
What is the InChIKey of 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CEIPPWVPWSUWRP-XFKQBLEVSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-6-15-11(17)9(7-13-8(3)5-2)10(16)14-12(15)18/h4,7-9H,1,5-6H2,2-3H3,(H,14,16,18)/b13-7+/t8-,9?/m1/s1.
What are the key properties of 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 267.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6937492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).