(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate

C19H21ClN2OS — CID 23375508

IUPAC(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESCCCc1cc[n+]([C@@H](C(=O)c2ccccc2Cl)/C([S-])=N/CC)cc1
InChIInChI=1S/C19H21ClN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/t17-/m0/s1
InChIKeyVDMPLKIHXZMQNJ-KRWDZBQOSA-N
MW360.91 g/mol
LogP3.97
Rot. Bonds7

About (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate

(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (PubChem CID 23375508) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.

Molecular Properties

Compound Name(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
PubChem CID23375508
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESCCCc1cc[n+]([C@@H](C(=O)c2ccccc2Cl)/C([S-])=N/CC)cc1
InChIInChI=1S/C19H21ClN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/t17-/m0/s1
InChIKeyVDMPLKIHXZMQNJ-KRWDZBQOSA-N
XLogP3.97
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375512
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375509
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
(2S)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653733
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375513
(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8714734
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
CID 8653606
3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653537
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7938559
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The IUPAC name of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (CID 23375508) is (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.
What is the SMILES notation for (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The canonical SMILES for (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate is CCCc1cc[n+]([C@@H](C(=O)c2ccccc2Cl)/C([S-])=N/CC)cc1.
What is the InChIKey of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The InChIKey is VDMPLKIHXZMQNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate has a molecular weight of 360.91 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate is sourced from PubChem (CID 23375508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).