(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide

C24H25N2O2S+ — CID 8715297

IUPAC(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
SMILESCc1ccc(C(=O)[C@@H](C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1C
InChIInChI=1S/C24H24N2O2S/c1-17-10-11-21(13-18(17)2)23(28)22(26-12-6-9-20(15-26)16-27)24(29)25-14-19-7-4-3-5-8-19/h3-13,15,22,27H,14,16H2,1-2H3/p+1/t22-/m0/s1
InChIKeyWIOVLSVRJHWEMP-QFIPXVFZSA-O
MW405.54 g/mol
LogP3.62
Rot. Bonds7

About (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide

(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide (PubChem CID 8715297) has the molecular formula C24H25N2O2S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide.

Molecular Properties

Compound Name(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
PubChem CID8715297
Molecular FormulaC24H25N2O2S+
Molecular Weight405.54 g/mol
Exact Mass405.16
IUPAC Name(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
SMILESCc1ccc(C(=O)[C@@H](C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1C
InChIInChI=1S/C24H24N2O2S/c1-17-10-11-21(13-18(17)2)23(28)22(26-12-6-9-20(15-26)16-27)24(29)25-14-19-7-4-3-5-8-19/h3-13,15,22,27H,14,16H2,1-2H3/p+1/t22-/m0/s1
InChIKeyWIOVLSVRJHWEMP-QFIPXVFZSA-O
XLogP3.62
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea
CID 7979047
(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 40578206
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7959879
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 32959360
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
The IUPAC name of (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide (CID 8715297) is (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide.
What is the SMILES notation for (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
The canonical SMILES for (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide is Cc1ccc(C(=O)[C@@H](C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1C.
What is the InChIKey of (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
The InChIKey is WIOVLSVRJHWEMP-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H24N2O2S/c1-17-10-11-21(13-18(17)2)23(28)22(26-12-6-9-20(15-26)16-27)24(29)25-14-19-7-4-3-5-8-19/h3-13,15,22,27H,14,16H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide has a molecular weight of 405.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide is sourced from PubChem (CID 8715297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).