S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine

C21H28F3N3OS3 — CID 168923284

IUPACS-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine
SMILESCCOCCNCCC(CSc1ccccc1)Nc1ccc(SN)cc1SC(F)(F)F
InChIInChI=1S/C21H28F3N3OS3/c1-2-28-13-12-26-11-10-16(15-29-17-6-4-3-5-7-17)27-19-9-8-18(31-25)14-20(19)30-21(22,23)24/h3-9,14,16,26-27H,2,10-13,15,25H2,1H3
InChIKeyCUEZCUKSCKBADV-UHFFFAOYSA-N
MW491.67 g/mol
LogP5.85
Rot. Bonds14

About S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine

S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine (PubChem CID 168923284) has the molecular formula C21H28F3N3OS3 and a molecular weight of 491.67 g/mol. Its IUPAC name is S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine
PubChem CID168923284
Molecular FormulaC21H28F3N3OS3
Molecular Weight491.67 g/mol
Exact Mass491.13
IUPAC NameS-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine
SMILESCCOCCNCCC(CSc1ccccc1)Nc1ccc(SN)cc1SC(F)(F)F
InChIInChI=1S/C21H28F3N3OS3/c1-2-28-13-12-26-11-10-16(15-29-17-6-4-3-5-7-17)27-19-9-8-18(31-25)14-20(19)30-21(22,23)24/h3-9,14,16,26-27H,2,10-13,15,25H2,1H3
InChIKeyCUEZCUKSCKBADV-UHFFFAOYSA-N
XLogP5.85
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine (CID 168923284) is S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine is CCOCCNCCC(CSc1ccccc1)Nc1ccc(SN)cc1SC(F)(F)F.
What is the InChIKey of S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine?
The InChIKey is CUEZCUKSCKBADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3OS3/c1-2-28-13-12-26-11-10-16(15-29-17-6-4-3-5-7-17)27-19-9-8-18(31-25)14-20(19)30-21(22,23)24/h3-9,14,16,26-27H,2,10-13,15,25H2,1H3.
What are the key properties of S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine?
S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine has a molecular weight of 491.67 g/mol, XLogP of 5.85, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 168923284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).