(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C22H28N3O2S+ — CID 7938282

IUPAC(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCc1ccc(C(=O)[C@H](/C([S-])=N/CC[NH+]2CCOCC2)[n+]2ccccc2)cc1C
InChIInChI=1S/C22H27N3O2S/c1-17-6-7-19(16-18(17)2)21(26)20(25-9-4-3-5-10-25)22(28)23-8-11-24-12-14-27-15-13-24/h3-7,9-10,16,20H,8,11-15H2,1-2H3/p+1/t20-/m1/s1
InChIKeyCSXVXVONSHDHKA-HXUWFJFHSA-O
MW398.55 g/mol
LogP0.88
Rot. Bonds7

About (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 7938282) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID7938282
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCc1ccc(C(=O)[C@H](/C([S-])=N/CC[NH+]2CCOCC2)[n+]2ccccc2)cc1C
InChIInChI=1S/C22H27N3O2S/c1-17-6-7-19(16-18(17)2)21(26)20(25-9-4-3-5-10-25)22(28)23-8-11-24-12-14-27-15-13-24/h3-7,9-10,16,20H,8,11-15H2,1-2H3/p+1/t20-/m1/s1
InChIKeyCSXVXVONSHDHKA-HXUWFJFHSA-O
XLogP0.88
TPSA46.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 7938282) is (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is Cc1ccc(C(=O)[C@H](/C([S-])=N/CC[NH+]2CCOCC2)[n+]2ccccc2)cc1C.
What is the InChIKey of (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is CSXVXVONSHDHKA-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H27N3O2S/c1-17-6-7-19(16-18(17)2)21(26)20(25-9-4-3-5-10-25)22(28)23-8-11-24-12-14-27-15-13-24/h3-7,9-10,16,20H,8,11-15H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 398.55 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 7938282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).