S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine

C12H15ClF3N3S — CID 174875356

IUPACS-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine
SMILESNSCN1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C12H15ClF3N3S/c13-10-2-1-9(12(14,15)16)7-11(10)19-5-3-18(4-6-19)8-20-17/h1-2,7H,3-6,8,17H2
InChIKeyWZUSGOWEPMNCEW-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.05
Rot. Bonds3

About S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine

S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine (PubChem CID 174875356) has the molecular formula C12H15ClF3N3S and a molecular weight of 325.79 g/mol. Its IUPAC name is S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine
PubChem CID174875356
Molecular FormulaC12H15ClF3N3S
Molecular Weight325.79 g/mol
Exact Mass325.06
IUPAC NameS-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine
SMILESNSCN1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C12H15ClF3N3S/c13-10-2-1-9(12(14,15)16)7-11(10)19-5-3-18(4-6-19)8-20-17/h1-2,7H,3-6,8,17H2
InChIKeyWZUSGOWEPMNCEW-UHFFFAOYSA-N
XLogP3.05
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.05
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-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113078685
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454993
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
CID 162584199
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103718
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108765
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethylpyrrolidin-3-amine
CID 60862803
1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpiperazine
CID 64926252

Frequently Asked Questions

What is the IUPAC name of S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine?
The IUPAC name of S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine (CID 174875356) is S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine.
What is the SMILES notation for S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine?
The canonical SMILES for S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine is NSCN1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine?
The InChIKey is WZUSGOWEPMNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3S/c13-10-2-1-9(12(14,15)16)7-11(10)19-5-3-18(4-6-19)8-20-17/h1-2,7H,3-6,8,17H2.
What are the key properties of S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine?
S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine has a molecular weight of 325.79 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine is sourced from PubChem (CID 174875356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).