methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol

C17H24F3NOS — CID 142277134

IUPACmethyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol
SMILESC=C(/N=C(\SC)c1ccc(C(F)(F)F)cc1)C(C)C.CCCO
InChIInChI=1S/C14H16F3NS.C3H8O/c1-9(2)10(3)18-13(19-4)11-5-7-12(8-6-11)14(15,16)17;1-2-3-4/h5-9H,3H2,1-2,4H3;4H,2-3H2,1H3/b18-13-;
InChIKeyOYDDSKOKKJRDHA-AAKIMCHBSA-N
MW347.45 g/mol
LogP5.37
Rot. Bonds4

About methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol

methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol (PubChem CID 142277134) has the molecular formula C17H24F3NOS and a molecular weight of 347.45 g/mol. Its IUPAC name is methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol.

Molecular Properties

Compound Namemethyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol
PubChem CID142277134
Molecular FormulaC17H24F3NOS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Namemethyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol
SMILESC=C(/N=C(\SC)c1ccc(C(F)(F)F)cc1)C(C)C.CCCO
InChIInChI=1S/C14H16F3NS.C3H8O/c1-9(2)10(3)18-13(19-4)11-5-7-12(8-6-11)14(15,16)17;1-2-3-4/h5-9H,3H2,1-2,4H3;4H,2-3H2,1H3/b18-13-;
InChIKeyOYDDSKOKKJRDHA-AAKIMCHBSA-N
XLogP5.37
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.45
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol?
The IUPAC name of methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol (CID 142277134) is methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol.
What is the SMILES notation for methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol?
The canonical SMILES for methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol is C=C(/N=C(\SC)c1ccc(C(F)(F)F)cc1)C(C)C.CCCO.
What is the InChIKey of methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol?
The InChIKey is OYDDSKOKKJRDHA-AAKIMCHBSA-N. The full InChI is InChI=1S/C14H16F3NS.C3H8O/c1-9(2)10(3)18-13(19-4)11-5-7-12(8-6-11)14(15,16)17;1-2-3-4/h5-9H,3H2,1-2,4H3;4H,2-3H2,1H3/b18-13-;.
What are the key properties of methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol?
methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol has a molecular weight of 347.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol is sourced from PubChem (CID 142277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).