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

C15H17F2N3S — CID 11544740

IUPAC4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
SMILESNCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C15H17F2N3S/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)/t11-/m0/s1
InChIKeyYSSVPAMNOKPAQE-NSHDSACASA-N
MW309.39 g/mol
LogP3.06
Rot. Bonds3

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

4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione (PubChem CID 11544740) has the molecular formula C15H17F2N3S and a molecular weight of 309.39 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.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
PubChem CID11544740
Molecular FormulaC15H17F2N3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
SMILESNCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C15H17F2N3S/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)/t11-/m0/s1
InChIKeyYSSVPAMNOKPAQE-NSHDSACASA-N
XLogP3.06
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nepicastat
CID 9796181
nepicastat hydrochloride anhydrous
CID 9840545
5-(Aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 6367079
5-(aminomethyl)-1-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1H-imidazole-2-thione
CID 54536287
(S)-5-(2-aminoethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione hydrochloride
CID 11544739
Urea, 2-thio-1-(tetrahydro-2-naphthyl)-
CID 3035112
Nepicastat Hydrochloride
CID 11954368
4-(2-aminoethyl)-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
CID 11565813
(S)-5-(3-aminopropyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione hydrochloride
CID 11674895
azane;3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-ethyl-1H-imidazole-2-thione
CID 129651698
4-(2-aminoethyl)-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
CID 11565814
4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
CID 11674896

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?
The IUPAC name of 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione (CID 11544740) is 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione.
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?
The canonical SMILES for 4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione is 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?
The InChIKey is YSSVPAMNOKPAQE-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F2N3S/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)/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?
4-(2-aminoethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione has a molecular weight of 309.39 g/mol, XLogP of 3.06, 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 is sourced from PubChem (CID 11544740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).