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

C12H20N2S — CID 155479405

IUPACN-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine
SMILESCC(C)(C)NCc1ccc(CNS)cc1
InChIInChI=1S/C12H20N2S/c1-12(2,3)13-8-10-4-6-11(7-5-10)9-14-15/h4-7,13-15H,8-9H2,1-3H3
InChIKeyATBQPJHJRDKCRA-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.51
Rot. Bonds4

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

N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine (PubChem CID 155479405) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine
PubChem CID155479405
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine
SMILESCC(C)(C)NCc1ccc(CNS)cc1
InChIInChI=1S/C12H20N2S/c1-12(2,3)13-8-10-4-6-11(7-5-10)9-14-15/h4-7,13-15H,8-9H2,1-3H3
InChIKeyATBQPJHJRDKCRA-UHFFFAOYSA-N
XLogP2.51
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 59597807
4-[(tert-butylamino)methyl]-N,N-diethylaniline
CID 4719207
2-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propan-2-amine
CID 62446348
2-methyl-N-[(4-propylsulfanylphenyl)methyl]propan-2-amine
CID 63804855
1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione
CID 147695400
N-benzyl-2-methylpropan-2-amine;guanidine
CID 161475592
3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid
CID 170824867
N-[[4-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 81106411
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2-methylpropan-2-ol
CID 113384910
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-N,2-dimethylpropan-1-amine
CID 62421672

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine?
The IUPAC name of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine (CID 155479405) is N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine.
What is the SMILES notation for N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine?
The canonical SMILES for N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine is CC(C)(C)NCc1ccc(CNS)cc1.
What is the InChIKey of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine?
The InChIKey is ATBQPJHJRDKCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-12(2,3)13-8-10-4-6-11(7-5-10)9-14-15/h4-7,13-15H,8-9H2,1-3H3.
What are the key properties of N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine?
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine has a molecular weight of 224.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine is sourced from PubChem (CID 155479405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).