S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine

C11H18N2S — CID 142183829

IUPACS-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine
SMILESCC(C)(C)NCc1ccc(SN)cc1
InChIInChI=1S/C11H18N2S/c1-11(2,3)13-8-9-4-6-10(14-12)7-5-9/h4-7,13H,8,12H2,1-3H3
InChIKeyDYAVTEMXEAPPTH-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.54
Rot. Bonds3

About S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine

S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine (PubChem CID 142183829) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine
PubChem CID142183829
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC NameS-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine
SMILESCC(C)(C)NCc1ccc(SN)cc1
InChIInChI=1S/C11H18N2S/c1-11(2,3)13-8-9-4-6-10(14-12)7-5-9/h4-7,13H,8,12H2,1-3H3
InChIKeyDYAVTEMXEAPPTH-UHFFFAOYSA-N
XLogP2.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine (CID 142183829) is S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine is CC(C)(C)NCc1ccc(SN)cc1.
What is the InChIKey of S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine?
The InChIKey is DYAVTEMXEAPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-11(2,3)13-8-9-4-6-10(14-12)7-5-9/h4-7,13H,8,12H2,1-3H3.
What are the key properties of S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine?
S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine has a molecular weight of 210.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(tert-butylamino)methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 142183829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).