(2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C23H30N3O2S+ — CID 7734131

IUPAC(2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCc1ccc(C(=O)[C@@H](/C([S-])=N/CCC[NH+]2CCOCC2)[n+]2ccccc2)cc1C
InChIInChI=1S/C23H29N3O2S/c1-18-7-8-20(17-19(18)2)22(27)21(26-11-4-3-5-12-26)23(29)24-9-6-10-25-13-15-28-16-14-25/h3-5,7-8,11-12,17,21H,6,9-10,13-16H2,1-2H3/p+1/t21-/m0/s1
InChIKeyPUSOZRRQLGTDHX-NRFANRHFSA-O
MW412.58 g/mol
LogP1.27
Rot. Bonds8

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

(2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 7734131) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID7734131
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name(2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCc1ccc(C(=O)[C@@H](/C([S-])=N/CCC[NH+]2CCOCC2)[n+]2ccccc2)cc1C
InChIInChI=1S/C23H29N3O2S/c1-18-7-8-20(17-19(18)2)22(27)21(26-11-4-3-5-12-26)23(29)24-9-6-10-25-13-15-28-16-14-25/h3-5,7-8,11-12,17,21H,6,9-10,13-16H2,1-2H3/p+1/t21-/m0/s1
InChIKeyPUSOZRRQLGTDHX-NRFANRHFSA-O
XLogP1.27
TPSA46.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7938282
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653655
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7912701
N-(3,4-dimethylphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 3421987
ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7416386
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 2452826
5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7028281
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4758320
(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8715297

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 7734131) is (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is Cc1ccc(C(=O)[C@@H](/C([S-])=N/CCC[NH+]2CCOCC2)[n+]2ccccc2)cc1C.
What is the InChIKey of (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is PUSOZRRQLGTDHX-NRFANRHFSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-18-7-8-20(17-19(18)2)22(27)21(26-11-4-3-5-12-26)23(29)24-9-6-10-25-13-15-28-16-14-25/h3-5,7-8,11-12,17,21H,6,9-10,13-16H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
(2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 412.58 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 7734131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).