5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione

C15H14FN3OS2 — CID 9318923

IUPAC5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccsc1)Cn1nc(-c2ccc(F)cc2)oc1=S
InChIInChI=1S/C15H14FN3OS2/c1-18(8-11-6-7-22-9-11)10-19-15(21)20-14(17-19)12-2-4-13(16)5-3-12/h2-7,9H,8,10H2,1H3
InChIKeyDACUQHCZDSMPES-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.16
Rot. Bonds5

About 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione

5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9318923) has the molecular formula C15H14FN3OS2 and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9318923
Molecular FormulaC15H14FN3OS2
Molecular Weight335.43 g/mol
Exact Mass335.06
IUPAC Name5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccsc1)Cn1nc(-c2ccc(F)cc2)oc1=S
InChIInChI=1S/C15H14FN3OS2/c1-18(8-11-6-7-22-9-11)10-19-15(21)20-14(17-19)12-2-4-13(16)5-3-12/h2-7,9H,8,10H2,1H3
InChIKeyDACUQHCZDSMPES-UHFFFAOYSA-N
XLogP4.16
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9319134
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 9319092
3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18149947
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
1-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-phenyltetrazole-5-thione
CID 9318591
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione (CID 9318923) is 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione is CN(Cc1ccsc1)Cn1nc(-c2ccc(F)cc2)oc1=S.
What is the InChIKey of 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is DACUQHCZDSMPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS2/c1-18(8-11-6-7-22-9-11)10-19-15(21)20-14(17-19)12-2-4-13(16)5-3-12/h2-7,9H,8,10H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 335.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9318923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).