1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H24N4O2S — CID 7368012

IUPAC1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C15H24N4O2S/c1-18(2)9-8-16-10-12-13(20)17-15(22)19(14(12)21)11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,17,20,22)/b16-10+
InChIKeyYYGBQYVAMCUFGD-MHWRWJLKSA-N
MW324.45 g/mol
LogP0.81
Rot. Bonds5

About 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368012) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7368012
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C15H24N4O2S/c1-18(2)9-8-16-10-12-13(20)17-15(22)19(14(12)21)11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,17,20,22)/b16-10+
InChIKeyYYGBQYVAMCUFGD-MHWRWJLKSA-N
XLogP0.81
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.81
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

(5R)-1-cyclohexyl-5-(cyclopentyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6983669
2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
5-[2-(Diethylamino)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995373
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-5-[2-(azepan-1-ium-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997444
(5S)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997445
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544
(5R)-5-[2-(azepan-1-ium-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7011531

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368012) is 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YYGBQYVAMCUFGD-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-18(2)9-8-16-10-12-13(20)17-15(22)19(14(12)21)11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,17,20,22)/b16-10+.
What are the key properties of 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 324.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).