2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate

C24H29F3N2OS2 — CID 25146886

IUPAC2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCN1CCCC1
InChIInChI=1S/C24H29F3N2OS2/c1-28(23(31)32-18-17-29-14-5-6-15-29)16-13-22(19-7-3-2-4-8-19)30-21-11-9-20(10-12-21)24(25,26)27/h2-4,7-12,22H,5-6,13-18H2,1H3
InChIKeyGDFGAZNVFAOQJA-UHFFFAOYSA-N
MW482.64 g/mol
LogP6.26
Rot. Bonds9

About 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate

2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate (PubChem CID 25146886) has the molecular formula C24H29F3N2OS2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate
PubChem CID25146886
Molecular FormulaC24H29F3N2OS2
Molecular Weight482.64 g/mol
Exact Mass482.17
IUPAC Name2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCN1CCCC1
InChIInChI=1S/C24H29F3N2OS2/c1-28(23(31)32-18-17-29-14-5-6-15-29)16-13-22(19-7-3-2-4-8-19)30-21-11-9-20(10-12-21)24(25,26)27/h2-4,7-12,22H,5-6,13-18H2,1H3
InChIKeyGDFGAZNVFAOQJA-UHFFFAOYSA-N
XLogP6.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate?
The IUPAC name of 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate (CID 25146886) is 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate is CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate?
The InChIKey is GDFGAZNVFAOQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2OS2/c1-28(23(31)32-18-17-29-14-5-6-15-29)16-13-22(19-7-3-2-4-8-19)30-21-11-9-20(10-12-21)24(25,26)27/h2-4,7-12,22H,5-6,13-18H2,1H3.
What are the key properties of 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate?
2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate has a molecular weight of 482.64 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamodithioate is sourced from PubChem (CID 25146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).