(5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H17N3O2S — CID 7428393

IUPAC(5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@@H](/C=N/C2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C12H17N3O2S/c1-15-11(17)9(10(16)14-12(15)18)7-13-8-5-3-2-4-6-8/h7-9H,2-6H2,1H3,(H,14,16,18)/b13-7+/t9-/m0/s1
InChIKeyNRRHIPYTKHILAM-PBJWJZLWSA-N
MW267.35 g/mol
LogP0.88
Rot. Bonds2

About (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7428393) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7428393
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@@H](/C=N/C2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C12H17N3O2S/c1-15-11(17)9(10(16)14-12(15)18)7-13-8-5-3-2-4-6-8/h7-9H,2-6H2,1H3,(H,14,16,18)/b13-7+/t9-/m0/s1
InChIKeyNRRHIPYTKHILAM-PBJWJZLWSA-N
XLogP0.88
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7428393) is (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)[C@@H](/C=N/C2CCCCC2)C(=O)NC1=S.
What is the InChIKey of (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NRRHIPYTKHILAM-PBJWJZLWSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-15-11(17)9(10(16)14-12(15)18)7-13-8-5-3-2-4-6-8/h7-9H,2-6H2,1H3,(H,14,16,18)/b13-7+/t9-/m0/s1.
What are the key properties of (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 267.35 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclohexyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7428393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).