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

C14H15F2N3S — CID 54536287

IUPAC4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
SMILESNCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m1/s1
InChIKeyYZZVIKDAOTXDEB-SNVBAGLBSA-N
MW295.36 g/mol
LogP3.01
Rot. Bonds2

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

4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione (PubChem CID 54536287) has the molecular formula C14H15F2N3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
PubChem CID54536287
Molecular FormulaC14H15F2N3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
SMILESNCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m1/s1
InChIKeyYZZVIKDAOTXDEB-SNVBAGLBSA-N
XLogP3.01
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione with MolForge

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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
(S)-5-(2-aminoethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione hydrochloride
CID 11544739
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)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
CID 11544740
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
(S)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-5-hydroxymethyl-1,3-dihydroimidazole-2-thione
CID 15290000

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
The IUPAC name of 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione (CID 54536287) is 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione is NCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
The InChIKey is YZZVIKDAOTXDEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m1/s1.
What are the key properties of 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione has a molecular weight of 295.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione is sourced from PubChem (CID 54536287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).