methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate

C13H13F6NS — CID 134583109

IUPACmethyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate
SMILESCCC/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NS/c1-3-4-20-11(21-2)8-5-9(12(14,15)16)7-10(6-8)13(17,18)19/h5-7H,3-4H2,1-2H3/b20-11-
InChIKeyMCSKSUUJZZXBKD-JAIQZWGSSA-N
MW329.31 g/mol
LogP5.24
Rot. Bonds3

About methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate

methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate (PubChem CID 134583109) has the molecular formula C13H13F6NS and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate
PubChem CID134583109
Molecular FormulaC13H13F6NS
Molecular Weight329.31 g/mol
Exact Mass329.07
IUPAC Namemethyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate
SMILESCCC/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NS/c1-3-4-20-11(21-2)8-5-9(12(14,15)16)7-10(6-8)13(17,18)19/h5-7H,3-4H2,1-2H3/b20-11-
InChIKeyMCSKSUUJZZXBKD-JAIQZWGSSA-N
XLogP5.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.31
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The IUPAC name of methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate (CID 134583109) is methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The canonical SMILES for methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate is CCC/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The InChIKey is MCSKSUUJZZXBKD-JAIQZWGSSA-N. The full InChI is InChI=1S/C13H13F6NS/c1-3-4-20-11(21-2)8-5-9(12(14,15)16)7-10(6-8)13(17,18)19/h5-7H,3-4H2,1-2H3/b20-11-.
What are the key properties of methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate has a molecular weight of 329.31 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-propyl-3,5-bis(trifluoromethyl)benzenecarboximidothioate is sourced from PubChem (CID 134583109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).