methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate

C12H14F3NOS — CID 66996486

IUPACmethyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(OC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NOS/c1-7(2)17-10-5-8(11(16)18-3)4-9(6-10)12(13,14)15/h4-7,16H,1-3H3/b16-11-
InChIKeyUAYYMYMHCPGFLA-WJDWOHSUSA-N
MW277.31 g/mol
LogP4.18
Rot. Bonds3

About methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate

methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate (PubChem CID 66996486) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate
PubChem CID66996486
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Namemethyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(OC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NOS/c1-7(2)17-10-5-8(11(16)18-3)4-9(6-10)12(13,14)15/h4-7,16H,1-3H3/b16-11-
InChIKeyUAYYMYMHCPGFLA-WJDWOHSUSA-N
XLogP4.18
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate
CID 58503820
propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate
CID 134592563
3-(difluoromethoxy)-5-(trifluoromethyl)benzamide
CID 175797774
2-[3-(2-hydroxypropan-2-yl)-5-propan-2-yloxyphenyl]propan-2-ol
CID 59095231
1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene
CID 145030942
2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butanoic acid
CID 163439230
1-(3-propan-2-yloxyphenyl)ethanimine
CID 144635422
1-propan-2-yloxy-3-prop-1-en-2-yl-5-(trifluoromethoxy)benzene
CID 151367151
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
CID 82995171

Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate?
The IUPAC name of methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate (CID 66996486) is methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate?
The canonical SMILES for methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate is [H]/N=C(\SC)c1cc(OC(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate?
The InChIKey is UAYYMYMHCPGFLA-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-7(2)17-10-5-8(11(16)18-3)4-9(6-10)12(13,14)15/h4-7,16H,1-3H3/b16-11-.
What are the key properties of methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate?
methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate has a molecular weight of 277.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate is sourced from PubChem (CID 66996486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).