methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide

C11H15IN2S2 — CID 15142093

IUPACmethyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide
SMILESCS/C(=N\C1=[N+](C)CCC1)c1cccs1.[I-]
InChIInChI=1S/C11H15N2S2.HI/c1-13-7-3-6-10(13)12-11(14-2)9-5-4-8-15-9;/h4-5,8H,3,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyYRNDDDSRSFUQCU-UHFFFAOYSA-M
MW366.29 g/mol
LogP-0.30
Rot. Bonds1

About methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide

methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide (PubChem CID 15142093) has the molecular formula C11H15IN2S2 and a molecular weight of 366.29 g/mol. Its IUPAC name is methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide.

Molecular Properties

Compound Namemethyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide
PubChem CID15142093
Molecular FormulaC11H15IN2S2
Molecular Weight366.29 g/mol
Exact Mass365.97
IUPAC Namemethyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide
SMILESCS/C(=N\C1=[N+](C)CCC1)c1cccs1.[I-]
InChIInChI=1S/C11H15N2S2.HI/c1-13-7-3-6-10(13)12-11(14-2)9-5-4-8-15-9;/h4-5,8H,3,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyYRNDDDSRSFUQCU-UHFFFAOYSA-M
XLogP-0.30
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 5-0.30
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide?
The IUPAC name of methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide (CID 15142093) is methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide.
What is the SMILES notation for methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide?
The canonical SMILES for methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide is CS/C(=N\C1=[N+](C)CCC1)c1cccs1.[I-].
What is the InChIKey of methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide?
The InChIKey is YRNDDDSRSFUQCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15N2S2.HI/c1-13-7-3-6-10(13)12-11(14-2)9-5-4-8-15-9;/h4-5,8H,3,6-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide?
methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide has a molecular weight of 366.29 g/mol, XLogP of -0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)thiophene-2-carboximidothioate iodide is sourced from PubChem (CID 15142093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).