2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium

C15H18F3N4O2S+ — CID 4319177

IUPAC2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium
SMILESCC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1CC[NH+](C)C
InChIInChI=1S/C15H17F3N4O2S/c1-8-6-9(11-12(23)19-14(25)20-13(11)24)7-10(15(16,17)18)22(8)5-4-21(2)3/h6-7H,4-5H2,1-3H3,(H2,19,20,23,24,25)/p+1
InChIKeyWKJODVMFQZJSAU-UHFFFAOYSA-O
MW375.40 g/mol
LogP-0.38
Rot. Bonds3

About 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium

2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium (PubChem CID 4319177) has the molecular formula C15H18F3N4O2S+ and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium
PubChem CID4319177
Molecular FormulaC15H18F3N4O2S+
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC Name2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium
SMILESCC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1CC[NH+](C)C
InChIInChI=1S/C15H17F3N4O2S/c1-8-6-9(11-12(23)19-14(25)20-13(11)24)7-10(15(16,17)18)22(8)5-4-21(2)3/h6-7H,4-5H2,1-3H3,(H2,19,20,23,24,25)/p+1
InChIKeyWKJODVMFQZJSAU-UHFFFAOYSA-O
XLogP-0.38
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium?
The IUPAC name of 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium (CID 4319177) is 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium is CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1CC[NH+](C)C.
What is the InChIKey of 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium?
The InChIKey is WKJODVMFQZJSAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17F3N4O2S/c1-8-6-9(11-12(23)19-14(25)20-13(11)24)7-10(15(16,17)18)22(8)5-4-21(2)3/h6-7H,4-5H2,1-3H3,(H2,19,20,23,24,25)/p+1.
What are the key properties of 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium?
2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium has a molecular weight of 375.40 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-2-methyl-6-(trifluoromethyl)-1-pyridinyl]ethyl-dimethylazanium is sourced from PubChem (CID 4319177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).