S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine

C15H21F3N2S — CID 178023077

IUPACS-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESCc1c(SN)cc(CN2CCCC(C)C2)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2S/c1-10-4-3-5-20(8-10)9-12-6-13(15(16,17)18)11(2)14(7-12)21-19/h6-7,10H,3-5,8-9,19H2,1-2H3
InChIKeyTUUZCXGOVBOZPY-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.21
Rot. Bonds3

About S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine

S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine (PubChem CID 178023077) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine
PubChem CID178023077
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC NameS-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESCc1c(SN)cc(CN2CCCC(C)C2)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2S/c1-10-4-3-5-20(8-10)9-12-6-13(15(16,17)18)11(2)14(7-12)21-19/h6-7,10H,3-5,8-9,19H2,1-2H3
InChIKeyTUUZCXGOVBOZPY-UHFFFAOYSA-N
XLogP4.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine?
The IUPAC name of S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine (CID 178023077) is S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine is Cc1c(SN)cc(CN2CCCC(C)C2)cc1C(F)(F)F.
What is the InChIKey of S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine?
The InChIKey is TUUZCXGOVBOZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c1-10-4-3-5-20(8-10)9-12-6-13(15(16,17)18)11(2)14(7-12)21-19/h6-7,10H,3-5,8-9,19H2,1-2H3.
What are the key properties of S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine?
S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine has a molecular weight of 318.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 178023077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).