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

C14H14F2N2OS — CID 15290000

IUPAC3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C14H14F2N2OS/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)18-11(7-19)6-17-14(18)20/h3,5-6,10,19H,1-2,4,7H2,(H,17,20)/t10-/m0/s1
InChIKeyPQYYOSUOSIACJE-JTQLQIEISA-N
MW296.34 g/mol
LogP3.05
Rot. Bonds2

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

3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 15290000) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID15290000
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC Name3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C14H14F2N2OS/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)18-11(7-19)6-17-14(18)20/h3,5-6,10,19H,1-2,4,7H2,(H,17,20)/t10-/m0/s1
InChIKeyPQYYOSUOSIACJE-JTQLQIEISA-N
XLogP3.05
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Nepicastat Hydrochloride
CID 11954368
(S)-5-(3-aminopropyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione hydrochloride
CID 11674895
{1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 42281632
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-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
CID 11674896
(S)-N-[3-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-2-thioxo-2,3-dihydro-1H-imidazol-4-ylmethyl]formamide
CID 15290001

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 15290000) is 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is PQYYOSUOSIACJE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F2N2OS/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)18-11(7-19)6-17-14(18)20/h3,5-6,10,19H,1-2,4,7H2,(H,17,20)/t10-/m0/s1.
What are the key properties of 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 296.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 15290000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).