4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride

C15H18ClF2N3S — CID 11544739

IUPAC4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
SMILESCl.NCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C15H17F2N3S.ClH/c16-10-5-9-6-11(1-2-13(9)14(17)7-10)20-12(3-4-18)8-19-15(20)21;/h5,7-8,11H,1-4,6,18H2,(H,19,21);1H/t11-;/m0./s1
InChIKeyRYPWUVWGANPBMN-MERQFXBCSA-N
MW345.85 g/mol
LogP3.48
Rot. Bonds3

About 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride

4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride (PubChem CID 11544739) has the molecular formula C15H18ClF2N3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
PubChem CID11544739
Molecular FormulaC15H18ClF2N3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
SMILESCl.NCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C15H17F2N3S.ClH/c16-10-5-9-6-11(1-2-13(9)14(17)7-10)20-12(3-4-18)8-19-15(20)21;/h5,7-8,11H,1-4,6,18H2,(H,19,21);1H/t11-;/m0./s1
InChIKeyRYPWUVWGANPBMN-MERQFXBCSA-N
XLogP3.48
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.48
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-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
The IUPAC name of 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride (CID 11544739) is 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride.
What is the SMILES notation for 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
The canonical SMILES for 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride is Cl.NCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
The InChIKey is RYPWUVWGANPBMN-MERQFXBCSA-N. The full InChI is InChI=1S/C15H17F2N3S.ClH/c16-10-5-9-6-11(1-2-13(9)14(17)7-10)20-12(3-4-18)8-19-15(20)21;/h5,7-8,11H,1-4,6,18H2,(H,19,21);1H/t11-;/m0./s1.
What are the key properties of 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride?
4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride is sourced from PubChem (CID 11544739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).