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

C12H17N3O2S — CID 7596433

IUPAC5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/C1CCCCCC1
InChIInChI=1S/C12H17N3O2S/c16-10-9(11(17)15-12(18)14-10)7-13-8-5-3-1-2-4-6-8/h7-9H,1-6H2,(H2,14,15,16,17,18)/b13-7+
InChIKeyXTUCAAIXTCOYOP-NTUHNPAUSA-N
MW267.35 g/mol
LogP0.93
Rot. Bonds2

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

5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7596433) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7596433
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/C1CCCCCC1
InChIInChI=1S/C12H17N3O2S/c16-10-9(11(17)15-12(18)14-10)7-13-8-5-3-1-2-4-6-8/h7-9H,1-6H2,(H2,14,15,16,17,18)/b13-7+
InChIKeyXTUCAAIXTCOYOP-NTUHNPAUSA-N
XLogP0.93
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.93
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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Related Compounds

5-(cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059767
(5R)-5-(cyclohexyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7430403
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368213
2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one
CID 78298951
5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
2-sulfanylidene-5-(trityliminomethyl)-1,3-diazinane-4,6-dione
CID 7358715
N-cyclopentyl-1-cyclopropylmethanimine
CID 135072127
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 7301613
5-cyclopentyl-2-sulfanylideneimidazolidin-4-one
CID 82997961
(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955907
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411

Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7596433) is 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1/C=N/C1CCCCCC1.
What is the InChIKey of 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XTUCAAIXTCOYOP-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-10-9(11(17)15-12(18)14-10)7-13-8-5-3-1-2-4-6-8/h7-9H,1-6H2,(H2,14,15,16,17,18)/b13-7+.
What are the key properties of 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 267.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7596433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).