potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate

C17H14F3KN2O3S2 — CID 139682382

IUPACpotassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNC(=S)[S-].[K+]
InChIInChI=1S/C17H15F3N2O3S2.K/c1-10(15(23)21-22-16(26)27)24-12-6-8-14(9-7-12)25-13-4-2-11(3-5-13)17(18,19)20;/h2-10H,1H3,(H,21,23)(H2,22,26,27);/q;+1/p-1
InChIKeyQSFSRMOWAQJJNF-UHFFFAOYSA-M
MW454.54 g/mol
LogP0.72
Rot. Bonds5

About potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate

potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate (PubChem CID 139682382) has the molecular formula C17H14F3KN2O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate
PubChem CID139682382
Molecular FormulaC17H14F3KN2O3S2
Molecular Weight454.54 g/mol
Exact Mass454.00
IUPAC Namepotassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNC(=S)[S-].[K+]
InChIInChI=1S/C17H15F3N2O3S2.K/c1-10(15(23)21-22-16(26)27)24-12-6-8-14(9-7-12)25-13-4-2-11(3-5-13)17(18,19)20;/h2-10H,1H3,(H,21,23)(H2,22,26,27);/q;+1/p-1
InChIKeyQSFSRMOWAQJJNF-UHFFFAOYSA-M
XLogP0.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
(2R)-N-(1-phenylethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 158170724
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
N-(2,2,2-trichloroethylideneamino)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 54337404
1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
CID 4502854
N'-[(2S)-2-naphthalen-2-yloxypropanoyl]-4-(trifluoromethyl)benzohydrazide
CID 27813982
(2R)-N-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 7467575
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088

Frequently Asked Questions

What is the IUPAC name of potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate?
The IUPAC name of potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate (CID 139682382) is potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate.
What is the SMILES notation for potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate?
The canonical SMILES for potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNC(=S)[S-].[K+].
What is the InChIKey of potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate?
The InChIKey is QSFSRMOWAQJJNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15F3N2O3S2.K/c1-10(15(23)21-22-16(26)27)24-12-6-8-14(9-7-12)25-13-4-2-11(3-5-13)17(18,19)20;/h2-10H,1H3,(H,21,23)(H2,22,26,27);/q;+1/p-1.
What are the key properties of potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate?
potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate has a molecular weight of 454.54 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]carbamodithioate is sourced from PubChem (CID 139682382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).