4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride

C14H17ClFN3S — CID 19699388

IUPAC4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride
SMILESCl.NCc1c[nH]c(=S)n1C1CCc2c(F)cccc2C1
InChIInChI=1S/C14H16FN3S.ClH/c15-13-3-1-2-9-6-10(4-5-12(9)13)18-11(7-16)8-17-14(18)19;/h1-3,8,10H,4-7,16H2,(H,17,19);1H
InChIKeyFASZPSDLIYAEPD-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.30
Rot. Bonds2

About 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride

4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride (PubChem CID 19699388) has the molecular formula C14H17ClFN3S and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride
PubChem CID19699388
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC Name4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride
SMILESCl.NCc1c[nH]c(=S)n1C1CCc2c(F)cccc2C1
InChIInChI=1S/C14H16FN3S.ClH/c15-13-3-1-2-9-6-10(4-5-12(9)13)18-11(7-16)8-17-14(18)19;/h1-3,8,10H,4-7,16H2,(H,17,19);1H
InChIKeyFASZPSDLIYAEPD-UHFFFAOYSA-N
XLogP3.30
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.30
H-Bond Donors ≤ 52
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 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride?
The IUPAC name of 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride (CID 19699388) is 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride is Cl.NCc1c[nH]c(=S)n1C1CCc2c(F)cccc2C1.
What is the InChIKey of 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride?
The InChIKey is FASZPSDLIYAEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S.ClH/c15-13-3-1-2-9-6-10(4-5-12(9)13)18-11(7-16)8-17-14(18)19;/h1-3,8,10H,4-7,16H2,(H,17,19);1H.
What are the key properties of 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride?
4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2-thione;hydrochloride is sourced from PubChem (CID 19699388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).