3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium

C15H25N4O2S+ — CID 7474343

IUPAC3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium
SMILESCC[NH+](CC)CCC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C15H24N4O2S/c1-3-18(4-2)9-5-8-16-10-12-13(20)17-15(22)19(14(12)21)11-6-7-11/h10-12H,3-9H2,1-2H3,(H,17,20,22)/p+1/b16-10+
InChIKeyDHHCINHAKTYFBA-MHWRWJLKSA-O
MW325.46 g/mol
LogP-0.61
Rot. Bonds8

About 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium

3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium (PubChem CID 7474343) has the molecular formula C15H25N4O2S+ and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium
PubChem CID7474343
Molecular FormulaC15H25N4O2S+
Molecular Weight325.46 g/mol
Exact Mass325.17
IUPAC Name3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium
SMILESCC[NH+](CC)CCC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C15H24N4O2S/c1-3-18(4-2)9-5-8-16-10-12-13(20)17-15(22)19(14(12)21)11-6-7-11/h10-12H,3-9H2,1-2H3,(H,17,20,22)/p+1/b16-10+
InChIKeyDHHCINHAKTYFBA-MHWRWJLKSA-O
XLogP-0.61
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium with MolForge

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Related Compounds

(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461831
diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7059758
(5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461873
2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 6998243
diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7461090
diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7472659
5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012012
2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7048886
(5S)-1-[(2R)-butan-2-yl]-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474444
2-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7368067
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
CID 7431560

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium?
The IUPAC name of 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium (CID 7474343) is 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium.
What is the SMILES notation for 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium?
The canonical SMILES for 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium is CC[NH+](CC)CCC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O.
What is the InChIKey of 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium?
The InChIKey is DHHCINHAKTYFBA-MHWRWJLKSA-O. The full InChI is InChI=1S/C15H24N4O2S/c1-3-18(4-2)9-5-8-16-10-12-13(20)17-15(22)19(14(12)21)11-6-7-11/h10-12H,3-9H2,1-2H3,(H,17,20,22)/p+1/b16-10+.
What are the key properties of 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium?
3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium has a molecular weight of 325.46 g/mol, XLogP of -0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium is sourced from PubChem (CID 7474343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).