methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate

C20H28F3N3OS — CID 139438830

IUPACmethyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate
SMILESCCC1CCCN1C/C=C(/N/C(=N/C)SC)c1ccc(C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H28F3N3OS/c1-5-15-7-6-11-26(15)12-10-17(25-19(24-2)28-4)14-8-9-16(20(21,22)23)18(13-14)27-3/h8-10,13,15H,5-7,11-12H2,1-4H3,(H,24,25)/b17-10+
InChIKeyXAFLMODEVFHCIK-LICLKQGHSA-N
MW415.53 g/mol
LogP4.87
Rot. Bonds6

About methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate

methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate (PubChem CID 139438830) has the molecular formula C20H28F3N3OS and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate
PubChem CID139438830
Molecular FormulaC20H28F3N3OS
Molecular Weight415.53 g/mol
Exact Mass415.19
IUPAC Namemethyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate
SMILESCCC1CCCN1C/C=C(/N/C(=N/C)SC)c1ccc(C(F)(F)F)c(OC)c1
InChIInChI=1S/C20H28F3N3OS/c1-5-15-7-6-11-26(15)12-10-17(25-19(24-2)28-4)14-8-9-16(20(21,22)23)18(13-14)27-3/h8-10,13,15H,5-7,11-12H2,1-4H3,(H,24,25)/b17-10+
InChIKeyXAFLMODEVFHCIK-LICLKQGHSA-N
XLogP4.87
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate?
The IUPAC name of methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate (CID 139438830) is methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate?
The canonical SMILES for methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate is CCC1CCCN1C/C=C(/N/C(=N/C)SC)c1ccc(C(F)(F)F)c(OC)c1.
What is the InChIKey of methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate?
The InChIKey is XAFLMODEVFHCIK-LICLKQGHSA-N. The full InChI is InChI=1S/C20H28F3N3OS/c1-5-15-7-6-11-26(15)12-10-17(25-19(24-2)28-4)14-8-9-16(20(21,22)23)18(13-14)27-3/h8-10,13,15H,5-7,11-12H2,1-4H3,(H,24,25)/b17-10+.
What are the key properties of methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate?
methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate has a molecular weight of 415.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 139438830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).