N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide

C20H18F6N2O2S2 — CID 102233640

IUPACN,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide
SMILESO=C(CCCCC(=O)/N=S(\c1ccccc1)C(F)(F)F)/N=S(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18F6N2O2S2/c21-19(22,23)31(15-9-3-1-4-10-15)27-17(29)13-7-8-14-18(30)28-32(20(24,25)26)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyGJTBQNLTWBIWCZ-UHFFFAOYSA-N
MW496.50 g/mol
LogP6.36
Rot. Bonds7

About N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide

N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide (PubChem CID 102233640) has the molecular formula C20H18F6N2O2S2 and a molecular weight of 496.50 g/mol. Its IUPAC name is N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide
PubChem CID102233640
Molecular FormulaC20H18F6N2O2S2
Molecular Weight496.50 g/mol
Exact Mass496.07
IUPAC NameN,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide
SMILESO=C(CCCCC(=O)/N=S(\c1ccccc1)C(F)(F)F)/N=S(/c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18F6N2O2S2/c21-19(22,23)31(15-9-3-1-4-10-15)27-17(29)13-7-8-14-18(30)28-32(20(24,25)26)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyGJTBQNLTWBIWCZ-UHFFFAOYSA-N
XLogP6.36
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide?
The IUPAC name of N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide (CID 102233640) is N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide.
What is the SMILES notation for N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide?
The canonical SMILES for N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide is O=C(CCCCC(=O)/N=S(\c1ccccc1)C(F)(F)F)/N=S(/c1ccccc1)C(F)(F)F.
What is the InChIKey of N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide?
The InChIKey is GJTBQNLTWBIWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O2S2/c21-19(22,23)31(15-9-3-1-4-10-15)27-17(29)13-7-8-14-18(30)28-32(20(24,25)26)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2.
What are the key properties of N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide?
N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide has a molecular weight of 496.50 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[phenyl(trifluoromethyl)-λ4-sulfanylidene]hexanediamide is sourced from PubChem (CID 102233640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).