(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H21N3O2S — CID 7056129

IUPAC(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@@H](/C=N/C2CCCCCC2)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S/c1-2-17-13(19)11(12(18)16-14(17)20)9-15-10-7-5-3-4-6-8-10/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+/t11-/m0/s1
InChIKeyVRFQPDVVMDHHPH-ZRRZQRFHSA-N
MW295.41 g/mol
LogP1.66
Rot. Bonds3

About (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7056129) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7056129
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)[C@@H](/C=N/C2CCCCCC2)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S/c1-2-17-13(19)11(12(18)16-14(17)20)9-15-10-7-5-3-4-6-8-10/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+/t11-/m0/s1
InChIKeyVRFQPDVVMDHHPH-ZRRZQRFHSA-N
XLogP1.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.66
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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Related Compounds

(5R)-5-(cyclohexyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7430403
5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7596433
5-(cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059767
(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955907
5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8003220
[(1R,2R)-2-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
CID 11905726
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367073
(5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7336555
(5R)-5-[[(1R,2S)-2-aminocyclohexyl]iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 11905709
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 7301613
3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium
CID 7474343
5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012012

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7056129) is (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)[C@@H](/C=N/C2CCCCCC2)C(=O)NC1=S.
What is the InChIKey of (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VRFQPDVVMDHHPH-ZRRZQRFHSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-17-13(19)11(12(18)16-14(17)20)9-15-10-7-5-3-4-6-8-10/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+/t11-/m0/s1.
What are the key properties of (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 295.41 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7056129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).