(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate

C20H17ClN2O2S — CID 8715462

IUPAC(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
SMILESCc1ccc[n+]([C@@H](C(=O)c2ccc(Cl)cc2)/C([S-])=N/Cc2ccco2)c1
InChIInChI=1S/C20H17ClN2O2S/c1-14-4-2-10-23(13-14)18(19(24)15-6-8-16(21)9-7-15)20(26)22-12-17-5-3-11-25-17/h2-11,13,18H,12H2,1H3/t18-/m0/s1
InChIKeyYCMWLVLXJQHRGW-SFHVURJKSA-N
MW384.89 g/mol
LogP4.10
Rot. Bonds6

About (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate

(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate (PubChem CID 8715462) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
PubChem CID8715462
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
SMILESCc1ccc[n+]([C@@H](C(=O)c2ccc(Cl)cc2)/C([S-])=N/Cc2ccco2)c1
InChIInChI=1S/C20H17ClN2O2S/c1-14-4-2-10-23(13-14)18(19(24)15-6-8-16(21)9-7-15)20(26)22-12-17-5-3-11-25-17/h2-11,13,18H,12H2,1H3/t18-/m0/s1
InChIKeyYCMWLVLXJQHRGW-SFHVURJKSA-N
XLogP4.10
TPSA46.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
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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Related Compounds

(2S)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715450
(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761587
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761536
(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 40578206
N-[N-(4-chlorophenyl)-N'-(furan-2-ylmethyl)carbamimidoyl]benzamide
CID 139243358
1-(4-chlorophenyl)-3-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 62619027
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938060
1-(4-chlorophenyl)-3-(furan-2-yl)propan-2-one
CID 83172819
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938600

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate?
The IUPAC name of (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate (CID 8715462) is (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate is Cc1ccc[n+]([C@@H](C(=O)c2ccc(Cl)cc2)/C([S-])=N/Cc2ccco2)c1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate?
The InChIKey is YCMWLVLXJQHRGW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-14-4-2-10-23(13-14)18(19(24)15-6-8-16(21)9-7-15)20(26)22-12-17-5-3-11-25-17/h2-11,13,18H,12H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate?
(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate has a molecular weight of 384.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate is sourced from PubChem (CID 8715462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).