(2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate

C15H12N2S2 — CID 10541066

IUPAC(2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate
SMILESCc1ccc2ccccc2[n+]1/N=C(\[S-])c1cccs1
InChIInChI=1S/C15H12N2S2/c1-11-8-9-12-5-2-3-6-13(12)17(11)16-15(18)14-7-4-10-19-14/h2-10H,1H3
InChIKeyOJUJCWQMLHGBGM-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.25
Rot. Bonds2

About (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate

(2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate (PubChem CID 10541066) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate.

Molecular Properties

Compound Name(2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate
PubChem CID10541066
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC Name(2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate
SMILESCc1ccc2ccccc2[n+]1/N=C(\[S-])c1cccs1
InChIInChI=1S/C15H12N2S2/c1-11-8-9-12-5-2-3-6-13(12)17(11)16-15(18)14-7-4-10-19-14/h2-10H,1H3
InChIKeyOJUJCWQMLHGBGM-UHFFFAOYSA-N
XLogP3.25
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.25
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

(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate
CID 10847316
N-(dithiophen-2-ylmethylidene)hydroxylamine
CID 2775140
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
2-methyl-1-(1-methylnaphthalen-2-yl)quinolin-1-ium
CID 170403008
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
(NE)-N-[2-(hydroxyamino)-1-thiophen-2-ylethylidene]hydroxylamine
CID 6340976
1-thiophen-2-ylprop-1-en-1-ol
CID 68622229
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
N-(2-phenyl-1-thiophen-2-ylethylidene)hydroxylamine
CID 71948509
2-chloro-2-ethyl-1-thiophen-2-ylbutan-1-one
CID 45081139
N'-cyclohexyl-N-(2-methylphenyl)thiophene-2-carboximidamide
CID 3165867

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate?
The IUPAC name of (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate (CID 10541066) is (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate.
What is the SMILES notation for (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate?
The canonical SMILES for (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate is Cc1ccc2ccccc2[n+]1/N=C(\[S-])c1cccs1.
What is the InChIKey of (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate?
The InChIKey is OJUJCWQMLHGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S2/c1-11-8-9-12-5-2-3-6-13(12)17(11)16-15(18)14-7-4-10-19-14/h2-10H,1H3.
What are the key properties of (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate?
(2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate has a molecular weight of 284.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-methylquinolin-1-ium-1-yl)thiophene-2-carboximidothioate is sourced from PubChem (CID 10541066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).