1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione

C19H22FN5O2S — CID 9234684

IUPAC1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione
SMILESCOc1cc(C)c(CN(C)Cn2nnn(-c3cccc(F)c3)c2=S)cc1OC
InChIInChI=1S/C19H22FN5O2S/c1-13-8-17(26-3)18(27-4)9-14(13)11-23(2)12-24-19(28)25(22-21-24)16-7-5-6-15(20)10-16/h5-10H,11-12H2,1-4H3
InChIKeyKFWNJHMMZNRCMY-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.35
Rot. Bonds7

About 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione

1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione (PubChem CID 9234684) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione
PubChem CID9234684
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Name1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione
SMILESCOc1cc(C)c(CN(C)Cn2nnn(-c3cccc(F)c3)c2=S)cc1OC
InChIInChI=1S/C19H22FN5O2S/c1-13-8-17(26-3)18(27-4)9-14(13)11-23(2)12-24-19(28)25(22-21-24)16-7-5-6-15(20)10-16/h5-10H,11-12H2,1-4H3
InChIKeyKFWNJHMMZNRCMY-UHFFFAOYSA-N
XLogP3.35
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
CID 9234059
1-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-phenyltetrazole-5-thione
CID 9318591
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9330481
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9234248
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propan-1-ol
CID 115216939
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9234677
methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 9238650
methyl (2S,4R)-1-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 9238649
1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9280823
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
5-cyclopropyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881324

Frequently Asked Questions

What is the IUPAC name of 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione?
The IUPAC name of 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione (CID 9234684) is 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione.
What is the SMILES notation for 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione?
The canonical SMILES for 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione is COc1cc(C)c(CN(C)Cn2nnn(-c3cccc(F)c3)c2=S)cc1OC.
What is the InChIKey of 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione?
The InChIKey is KFWNJHMMZNRCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-13-8-17(26-3)18(27-4)9-14(13)11-23(2)12-24-19(28)25(22-21-24)16-7-5-6-15(20)10-16/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione?
1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione has a molecular weight of 403.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione is sourced from PubChem (CID 9234684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).