N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride

C11H18Cl2N4OS — CID 154910390

IUPACN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCSc1ncc(CNC(=O)C2C=CCN2)n1C.Cl.Cl
InChIInChI=1S/C11H16N4OS.2ClH/c1-15-8(7-14-11(15)17-2)6-13-10(16)9-4-3-5-12-9;;/h3-4,7,9,12H,5-6H2,1-2H3,(H,13,16);2*1H
InChIKeyGCOHAHGHXYGXBB-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.13
Rot. Bonds4

About N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride

N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride (PubChem CID 154910390) has the molecular formula C11H18Cl2N4OS and a molecular weight of 325.27 g/mol. Its IUPAC name is N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
PubChem CID154910390
Molecular FormulaC11H18Cl2N4OS
Molecular Weight325.27 g/mol
Exact Mass324.06
IUPAC NameN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCSc1ncc(CNC(=O)C2C=CCN2)n1C.Cl.Cl
InChIInChI=1S/C11H16N4OS.2ClH/c1-15-8(7-14-11(15)17-2)6-13-10(16)9-4-3-5-12-9;;/h3-4,7,9,12H,5-6H2,1-2H3,(H,13,16);2*1H
InChIKeyGCOHAHGHXYGXBB-UHFFFAOYSA-N
XLogP1.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride (CID 154910390) is N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride is CSc1ncc(CNC(=O)C2C=CCN2)n1C.Cl.Cl.
What is the InChIKey of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
The InChIKey is GCOHAHGHXYGXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS.2ClH/c1-15-8(7-14-11(15)17-2)6-13-10(16)9-4-3-5-12-9;;/h3-4,7,9,12H,5-6H2,1-2H3,(H,13,16);2*1H.
What are the key properties of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride?
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 325.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154910390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).