5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione

C17H16FN3S — CID 163363511

IUPAC5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione
SMILESCn1c(-c2ccc(F)cc2)cc2c(=S)n3c(nc21)CCCC3
InChIInChI=1S/C17H16FN3S/c1-20-14(11-5-7-12(18)8-6-11)10-13-16(20)19-15-4-2-3-9-21(15)17(13)22/h5-8,10H,2-4,9H2,1H3
InChIKeyCFOJDXHHXLMBSW-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.25
Rot. Bonds1

About 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione

5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione (PubChem CID 163363511) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione
PubChem CID163363511
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione
SMILESCn1c(-c2ccc(F)cc2)cc2c(=S)n3c(nc21)CCCC3
InChIInChI=1S/C17H16FN3S/c1-20-14(11-5-7-12(18)8-6-11)10-13-16(20)19-15-4-2-3-9-21(15)17(13)22/h5-8,10H,2-4,9H2,1H3
InChIKeyCFOJDXHHXLMBSW-UHFFFAOYSA-N
XLogP4.25
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Blonanserin
CID 125564
6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530111
6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530113
6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530120
6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530121
6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
CID 137530123
3-Benzyl-7-methyl-[1,8]naphthyridine-4-thiol
CID 44403594
2-(2,6-Difluorophenyl)-3-(6-methyl-2-pyridyl)thiazolidine-4-thione
CID 497216
2-(2,6-Difluorophenyl)-3-(4,6-dimethyl-2-pyridyl)thiazolidine-4-thione
CID 497220
7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione
CID 46837203
Imino-BODIPY
CID 139187284
2-(4-Fluorophenyl)-1-methyl-1,6,7,8-tetrahydro-4h-dipyrrolo[1,2-a:2',3'-d]pyrimidine-4-thione
CID 166175119

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione?
The IUPAC name of 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione (CID 163363511) is 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione?
The canonical SMILES for 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione is Cn1c(-c2ccc(F)cc2)cc2c(=S)n3c(nc21)CCCC3.
What is the InChIKey of 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione?
The InChIKey is CFOJDXHHXLMBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-20-14(11-5-7-12(18)8-6-11)10-13-16(20)19-15-4-2-3-9-21(15)17(13)22/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione?
5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione has a molecular weight of 313.40 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2-thione is sourced from PubChem (CID 163363511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).