(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

C20H25N2OS+ — CID 7959879

IUPAC(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCCNC(=S)[C@@H](C(=O)c1ccc([C@H](C)CC)cc1)[n+]1ccccc1
InChIInChI=1S/C20H24N2OS/c1-4-15(3)16-9-11-17(12-10-16)19(23)18(20(24)21-5-2)22-13-7-6-8-14-22/h6-15,18H,4-5H2,1-3H3/p+1/t15-,18-/m1/s1
InChIKeyRDVCTRKKTVYOSK-CRAIPNDOSA-O
MW341.50 g/mol
LogP3.85
Rot. Bonds7

About (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide

(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (PubChem CID 7959879) has the molecular formula C20H25N2OS+ and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.

Molecular Properties

Compound Name(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
PubChem CID7959879
Molecular FormulaC20H25N2OS+
Molecular Weight341.50 g/mol
Exact Mass341.17
IUPAC Name(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCCNC(=S)[C@@H](C(=O)c1ccc([C@H](C)CC)cc1)[n+]1ccccc1
InChIInChI=1S/C20H24N2OS/c1-4-15(3)16-9-11-17(12-10-16)19(23)18(20(24)21-5-2)22-13-7-6-8-14-22/h6-15,18H,4-5H2,1-3H3/p+1/t15-,18-/m1/s1
InChIKeyRDVCTRKKTVYOSK-CRAIPNDOSA-O
XLogP3.85
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135941728
(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753792
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
CID 18994097
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
5-(4-butan-2-ylphenyl)-4-(ethylamino)-5-oxopentanoic acid
CID 82349311
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
N-(2-acetamidoethyl)-4-butan-2-ylbenzamide
CID 110761277
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
4-butan-2-ylbenzohydrazide
CID 83386529

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The IUPAC name of (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (CID 7959879) is (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.
What is the SMILES notation for (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The canonical SMILES for (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is CCNC(=S)[C@@H](C(=O)c1ccc([C@H](C)CC)cc1)[n+]1ccccc1.
What is the InChIKey of (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The InChIKey is RDVCTRKKTVYOSK-CRAIPNDOSA-O. The full InChI is InChI=1S/C20H24N2OS/c1-4-15(3)16-9-11-17(12-10-16)19(23)18(20(24)21-5-2)22-13-7-6-8-14-22/h6-15,18H,4-5H2,1-3H3/p+1/t15-,18-/m1/s1.
What are the key properties of (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide has a molecular weight of 341.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is sourced from PubChem (CID 7959879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).