2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium

C15H25N4O2S+ — CID 7368011

IUPAC2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](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)/p+1/b16-10+
InChIKeyYYGBQYVAMCUFGD-MHWRWJLKSA-O
MW325.46 g/mol
LogP-0.61
Rot. Bonds5

About 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium

2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium (PubChem CID 7368011) has the molecular formula C15H25N4O2S+ and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium
PubChem CID7368011
Molecular FormulaC15H25N4O2S+
Molecular Weight325.46 g/mol
Exact Mass325.17
IUPAC Name2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](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)/p+1/b16-10+
InChIKeyYYGBQYVAMCUFGD-MHWRWJLKSA-O
XLogP-0.61
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 5-0.61
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'}

Analyze 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium with MolForge

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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
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium (CID 7368011) is 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium is C[NH+](C)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium?
The InChIKey is YYGBQYVAMCUFGD-MHWRWJLKSA-O. 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)/p+1/b16-10+.
What are the key properties of 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium?
2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium has a molecular weight of 325.46 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7368011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).