(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate

C11H10N2S2 — CID 10847316

IUPAC(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate
SMILESCc1ccc[n+](/N=C(/[S-])c2cccs2)c1
InChIInChI=1S/C11H10N2S2/c1-9-4-2-6-13(8-9)12-11(14)10-5-3-7-15-10/h2-8H,1H3
InChIKeyHOWSDGDHOLPOJP-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.10
Rot. Bonds2

About (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate

(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate (PubChem CID 10847316) has the molecular formula C11H10N2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate.

Molecular Properties

Compound Name(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate
PubChem CID10847316
Molecular FormulaC11H10N2S2
Molecular Weight234.35 g/mol
Exact Mass234.03
IUPAC Name(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate
SMILESCc1ccc[n+](/N=C(/[S-])c2cccs2)c1
InChIInChI=1S/C11H10N2S2/c1-9-4-2-6-13(8-9)12-11(14)10-5-3-7-15-10/h2-8H,1H3
InChIKeyHOWSDGDHOLPOJP-UHFFFAOYSA-N
XLogP2.10
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.10
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'}

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Related Compounds

(2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate
CID 10541066
N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
CID 8653766
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
N-(dithiophen-2-ylmethylidene)hydroxylamine
CID 2775140
2-methylsulfonyl-1-thiophen-2-ylethanone
CID 4253076
(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
2-[(2Z,4E)-hexa-2,4-dien-3-yl]thiophene
CID 170081340
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate?
The IUPAC name of (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate (CID 10847316) is (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate.
What is the SMILES notation for (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate?
The canonical SMILES for (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate is Cc1ccc[n+](/N=C(/[S-])c2cccs2)c1.
What is the InChIKey of (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate?
The InChIKey is HOWSDGDHOLPOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S2/c1-9-4-2-6-13(8-9)12-11(14)10-5-3-7-15-10/h2-8H,1H3.
What are the key properties of (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate?
(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate has a molecular weight of 234.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate is sourced from PubChem (CID 10847316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).