(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate

C19H21ClN2OS2 — CID 135560657

IUPAC(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
SMILESCC(C)(C)c1cc[n+]([C@@H](C(=O)c2ccc(Cl)s2)/C([S-])=N/C2CC2)cc1
InChIInChI=1S/C19H21ClN2OS2/c1-19(2,3)12-8-10-22(11-9-12)16(18(24)21-13-4-5-13)17(23)14-6-7-15(20)25-14/h6-11,13,16H,4-5H2,1-3H3/t16-/m0/s1
InChIKeyQKTUVMKHABWOTK-INIZCTEOSA-N
MW392.98 g/mol
LogP4.52
Rot. Bonds5

About (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate

(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate (PubChem CID 135560657) has the molecular formula C19H21ClN2OS2 and a molecular weight of 392.98 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
PubChem CID135560657
Molecular FormulaC19H21ClN2OS2
Molecular Weight392.98 g/mol
Exact Mass392.08
IUPAC Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
SMILESCC(C)(C)c1cc[n+]([C@@H](C(=O)c2ccc(Cl)s2)/C([S-])=N/C2CC2)cc1
InChIInChI=1S/C19H21ClN2OS2/c1-19(2,3)12-8-10-22(11-9-12)16(18(24)21-13-4-5-13)17(23)14-6-7-15(20)25-14/h6-11,13,16H,4-5H2,1-3H3/t16-/m0/s1
InChIKeyQKTUVMKHABWOTK-INIZCTEOSA-N
XLogP4.52
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 54.52
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

2-(5-Ethyl-2-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone chloride
CID 16309063
N-[(4-chlorophenyl)methyl]-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 4192052
(E)-1-(6-chloro-3-pyridinyl)-3-thiophen-2-ylprop-2-en-1-one
CID 156014379
(E)-3-(6-chloro-3-pyridinyl)-1-thiophen-2-ylprop-2-en-1-one
CID 156010024
2-(5-Ethyl-2-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone
CID 9533537
1-(5-Chloro-2-methylthiophen-3-yl)-5-(2-methyl-5-pyridin-4-ylthiophen-3-yl)pentane-1,5-dione
CID 139246278
(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
CID 8861290
(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861345
(2R)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 8861346
(2S)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
CID 23376151
(2S)-3-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 26269639
1-(5-Chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43802339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate?
The IUPAC name of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate (CID 135560657) is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate.
What is the SMILES notation for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate?
The canonical SMILES for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate is CC(C)(C)c1cc[n+]([C@@H](C(=O)c2ccc(Cl)s2)/C([S-])=N/C2CC2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate?
The InChIKey is QKTUVMKHABWOTK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN2OS2/c1-19(2,3)12-8-10-22(11-9-12)16(18(24)21-13-4-5-13)17(23)14-6-7-15(20)25-14/h6-11,13,16H,4-5H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate?
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate has a molecular weight of 392.98 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate is sourced from PubChem (CID 135560657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).