2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium

C13H15N2S+ — CID 86294958

IUPAC2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESCc1sc2ccccc2c1CC1=[NH+]CCN1
InChIInChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)/p+1
InChIKeyNDNKHWUXXOFHTD-UHFFFAOYSA-O
MW231.34 g/mol
LogP0.83
Rot. Bonds2

About 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium

2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 86294958) has the molecular formula C13H15N2S+ and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium
PubChem CID86294958
Molecular FormulaC13H15N2S+
Molecular Weight231.34 g/mol
Exact Mass231.10
IUPAC Name2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESCc1sc2ccccc2c1CC1=[NH+]CCN1
InChIInChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)/p+1
InChIKeyNDNKHWUXXOFHTD-UHFFFAOYSA-O
XLogP0.83
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium (CID 86294958) is 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium is Cc1sc2ccccc2c1CC1=[NH+]CCN1.
What is the InChIKey of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is NDNKHWUXXOFHTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)/p+1.
What are the key properties of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium?
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 231.34 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 86294958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).