2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride

C6H10ClN3S — CID 19417708

IUPAC2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride
SMILESCl.Cn1cnc(CC(N)=S)c1
InChIInChI=1S/C6H9N3S.ClH/c1-9-3-5(8-4-9)2-6(7)10;/h3-4H,2H2,1H3,(H2,7,10);1H
InChIKeyLBRVOEWFDNMWLU-UHFFFAOYSA-N
MW191.69 g/mol
LogP0.67
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride

2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride (PubChem CID 19417708) has the molecular formula C6H10ClN3S and a molecular weight of 191.69 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride
PubChem CID19417708
Molecular FormulaC6H10ClN3S
Molecular Weight191.69 g/mol
Exact Mass191.03
IUPAC Name2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride
SMILESCl.Cn1cnc(CC(N)=S)c1
InChIInChI=1S/C6H9N3S.ClH/c1-9-3-5(8-4-9)2-6(7)10;/h3-4H,2H2,1H3,(H2,7,10);1H
InChIKeyLBRVOEWFDNMWLU-UHFFFAOYSA-N
XLogP0.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.69
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride?
The IUPAC name of 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride (CID 19417708) is 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride?
The canonical SMILES for 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride is Cl.Cn1cnc(CC(N)=S)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride?
The InChIKey is LBRVOEWFDNMWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S.ClH/c1-9-3-5(8-4-9)2-6(7)10;/h3-4H,2H2,1H3,(H2,7,10);1H.
What are the key properties of 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride?
2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride has a molecular weight of 191.69 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)ethanethioamide;hydrochloride is sourced from PubChem (CID 19417708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).