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

C16H19F2N3S — CID 11674896

IUPAC4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
SMILESNCCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C16H19F2N3S/c17-11-6-10-7-12(3-4-14(10)15(18)8-11)21-13(2-1-5-19)9-20-16(21)22/h6,8-9,12H,1-5,7,19H2,(H,20,22)/t12-/m0/s1
InChIKeyMALOQXFHAFIUDC-LBPRGKRZSA-N
MW323.41 g/mol
LogP3.45
Rot. Bonds4

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

4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione (PubChem CID 11674896) has the molecular formula C16H19F2N3S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
PubChem CID11674896
Molecular FormulaC16H19F2N3S
Molecular Weight323.41 g/mol
Exact Mass323.13
IUPAC Name4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione
SMILESNCCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C16H19F2N3S/c17-11-6-10-7-12(3-4-14(10)15(18)8-11)21-13(2-1-5-19)9-20-16(21)22/h6,8-9,12H,1-5,7,19H2,(H,20,22)/t12-/m0/s1
InChIKeyMALOQXFHAFIUDC-LBPRGKRZSA-N
XLogP3.45
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
The IUPAC name of 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione (CID 11674896) is 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione is NCCCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
The InChIKey is MALOQXFHAFIUDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F2N3S/c17-11-6-10-7-12(3-4-14(10)15(18)8-11)21-13(2-1-5-19)9-20-16(21)22/h6,8-9,12H,1-5,7,19H2,(H,20,22)/t12-/m0/s1.
What are the key properties of 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione?
4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione has a molecular weight of 323.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione is sourced from PubChem (CID 11674896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).