S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine

C9H14N2S — CID 142522360

IUPACS-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
SMILESCN(C)Cc1ccc(SN)cc1
InChIInChI=1S/C9H14N2S/c1-11(2)7-8-3-5-9(12-10)6-4-8/h3-6H,7,10H2,1-2H3
InChIKeyPMYOSOLDIMRHHR-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.71
Rot. Bonds3

About S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine

S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine (PubChem CID 142522360) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
PubChem CID142522360
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC NameS-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
SMILESCN(C)Cc1ccc(SN)cc1
InChIInChI=1S/C9H14N2S/c1-11(2)7-8-3-5-9(12-10)6-4-8/h3-6H,7,10H2,1-2H3
InChIKeyPMYOSOLDIMRHHR-UHFFFAOYSA-N
XLogP1.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.71
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-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine (CID 142522360) is S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine is CN(C)Cc1ccc(SN)cc1.
What is the InChIKey of S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
The InChIKey is PMYOSOLDIMRHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-11(2)7-8-3-5-9(12-10)6-4-8/h3-6H,7,10H2,1-2H3.
What are the key properties of S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine?
S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine has a molecular weight of 182.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 142522360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).