3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate

C18H19ClN2OS2 — CID 8653606

IUPAC3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc(Cl)s1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19ClN2OS2/c1-2-20-18(23)16(17(22)14-7-8-15(19)24-14)21-10-9-12-5-3-4-6-13(12)11-21/h7-11,16H,2-6H2,1H3
InChIKeyARSORYZDYYKQAS-UHFFFAOYSA-N
MW378.95 g/mol
LogP3.96
Rot. Bonds5

About 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate

3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate (PubChem CID 8653606) has the molecular formula C18H19ClN2OS2 and a molecular weight of 378.95 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
PubChem CID8653606
Molecular FormulaC18H19ClN2OS2
Molecular Weight378.95 g/mol
Exact Mass378.06
IUPAC Name3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc(Cl)s1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19ClN2OS2/c1-2-20-18(23)16(17(22)14-7-8-15(19)24-14)21-10-9-12-5-3-4-6-13(12)11-21/h7-11,16H,2-6H2,1H3
InChIKeyARSORYZDYYKQAS-UHFFFAOYSA-N
XLogP3.96
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 53.96
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

3-(4-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
CID 8653620
3-(3-bromophenyl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
CID 8653646
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7938559
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
CID 135560657
(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761587
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
2-[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]sulfonyl-N,N-dimethylacetamide
CID 114233117
2-[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]sulfonyl-N-methylacetamide
CID 114232220

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate (CID 8653606) is 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate is CC/N=C(\[S-])C(C(=O)c1ccc(Cl)s1)[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
The InChIKey is ARSORYZDYYKQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS2/c1-2-20-18(23)16(17(22)14-7-8-15(19)24-14)21-10-9-12-5-3-4-6-13(12)11-21/h7-11,16H,2-6H2,1H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate?
3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate has a molecular weight of 378.95 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate is sourced from PubChem (CID 8653606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).