5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H25N3O3S — CID 8003218

IUPAC5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)C(/C(C)=N/CC2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C16H25N3O3S/c1-11(17-10-12-6-4-3-5-7-12)13-14(20)18-16(23)19(15(13)21)8-9-22-2/h12-13H,3-10H2,1-2H3,(H,18,20,23)/b17-11+
InChIKeyCKZMSVBMPBHLLX-GZTJUZNOSA-N
MW339.46 g/mol
LogP1.53
Rot. Bonds6

About 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 8003218) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID8003218
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)C(/C(C)=N/CC2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C16H25N3O3S/c1-11(17-10-12-6-4-3-5-7-12)13-14(20)18-16(23)19(15(13)21)8-9-22-2/h12-13H,3-10H2,1-2H3,(H,18,20,23)/b17-11+
InChIKeyCKZMSVBMPBHLLX-GZTJUZNOSA-N
XLogP1.53
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5S)-5-(cyclohexylmethyliminomethyl)-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7597436
5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8003155
5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8003219

Frequently Asked Questions

What is the IUPAC name of 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 8003218) is 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCN1C(=O)C(/C(C)=N/CC2CCCCC2)C(=O)NC1=S.
What is the InChIKey of 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CKZMSVBMPBHLLX-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-11(17-10-12-6-4-3-5-7-12)13-14(20)18-16(23)19(15(13)21)8-9-22-2/h12-13H,3-10H2,1-2H3,(H,18,20,23)/b17-11+.
What are the key properties of 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 339.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 8003218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).