methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

C15H18F3N3O2S — CID 153332602

IUPACmethyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
SMILESCC(C)CS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H18F3N3O2S/c1-10(2)9-24(3,22)21-12-6-4-11(5-7-12)8-13-19-14(23-20-13)15(16,17)18/h4-7,10H,8-9H2,1-3H3
InChIKeySYYHAZDIBLDMSV-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.06
Rot. Bonds5

About methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (PubChem CID 153332602) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Namemethyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
PubChem CID153332602
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC Namemethyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
SMILESCC(C)CS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H18F3N3O2S/c1-10(2)9-24(3,22)21-12-6-4-11(5-7-12)8-13-19-14(23-20-13)15(16,17)18/h4-7,10H,8-9H2,1-3H3
InChIKeySYYHAZDIBLDMSV-UHFFFAOYSA-N
XLogP4.06
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane with MolForge

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Related Compounds

methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332470
N,N-dimethyl-2-[S-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]sulfonimidoyl]ethanamine
CID 153332599
methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332435
N-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]benzenesulfonamide
CID 156903066
(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane
CID 153332501
N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139369745
N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139370028
N-(cyclopropylmethyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 146461232
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methyl-2-propylpentanamide
CID 142004010
1-pyridin-3-yl-3-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]urea
CID 146461156
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 162110207

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The IUPAC name of methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (CID 153332602) is methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The canonical SMILES for methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is CC(C)CS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
The InChIKey is SYYHAZDIBLDMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c1-10(2)9-24(3,22)21-12-6-4-11(5-7-12)8-13-19-14(23-20-13)15(16,17)18/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?
methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane has a molecular weight of 361.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 153332602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).