N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine

C16H17FN3S+ — CID 6947792

IUPACN-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESFc1ccccc1Sc1ccccc1CNC1=[NH+]CCN1
InChIInChI=1S/C16H16FN3S/c17-13-6-2-4-8-15(13)21-14-7-3-1-5-12(14)11-20-16-18-9-10-19-16/h1-8H,9-11H2,(H2,18,19,20)/p+1
InChIKeyACDQXIPSEPODOU-UHFFFAOYSA-O
MW302.40 g/mol
LogP1.11
Rot. Bonds4

About N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine

N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine (PubChem CID 6947792) has the molecular formula C16H17FN3S+ and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
PubChem CID6947792
Molecular FormulaC16H17FN3S+
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESFc1ccccc1Sc1ccccc1CNC1=[NH+]CCN1
InChIInChI=1S/C16H16FN3S/c17-13-6-2-4-8-15(13)21-14-7-3-1-5-12(14)11-20-16-18-9-10-19-16/h1-8H,9-11H2,(H2,18,19,20)/p+1
InChIKeyACDQXIPSEPODOU-UHFFFAOYSA-O
XLogP1.11
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The IUPAC name of N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine (CID 6947792) is N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine.
What is the SMILES notation for N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The canonical SMILES for N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine is Fc1ccccc1Sc1ccccc1CNC1=[NH+]CCN1.
What is the InChIKey of N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The InChIKey is ACDQXIPSEPODOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16FN3S/c17-13-6-2-4-8-15(13)21-14-7-3-1-5-12(14)11-20-16-18-9-10-19-16/h1-8H,9-11H2,(H2,18,19,20)/p+1.
What are the key properties of N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine has a molecular weight of 302.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine is sourced from PubChem (CID 6947792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).