S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine

C17H18F3N3S — CID 21446131

IUPACS-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine
SMILESNSc1ccccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N3S/c18-17(19,20)13-4-3-5-14(12-13)22-8-10-23(11-9-22)15-6-1-2-7-16(15)24-21/h1-7,12H,8-11,21H2
InChIKeyNGSYBMQAUYCKJX-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.00
Rot. Bonds3

About S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine

S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine (PubChem CID 21446131) has the molecular formula C17H18F3N3S and a molecular weight of 353.41 g/mol. Its IUPAC name is S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine
PubChem CID21446131
Molecular FormulaC17H18F3N3S
Molecular Weight353.41 g/mol
Exact Mass353.12
IUPAC NameS-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine
SMILESNSc1ccccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N3S/c18-17(19,20)13-4-3-5-14(12-13)22-8-10-23(11-9-22)15-6-1-2-7-16(15)24-21/h1-7,12H,8-11,21H2
InChIKeyNGSYBMQAUYCKJX-UHFFFAOYSA-N
XLogP4.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol
CID 91936381
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 173434640
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-indol-2-one
CID 10157148
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(3-methyl-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine;trihydrochloride
CID 3060365
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine (CID 21446131) is S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine is NSc1ccccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine?
The InChIKey is NGSYBMQAUYCKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3S/c18-17(19,20)13-4-3-5-14(12-13)22-8-10-23(11-9-22)15-6-1-2-7-16(15)24-21/h1-7,12H,8-11,21H2.
What are the key properties of S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine?
S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine has a molecular weight of 353.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 21446131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).