N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine

C12H16N2OS — CID 117345456

IUPACN-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine
SMILESCC(C)(C)c1nc2c(CNO)cccc2s1
InChIInChI=1S/C12H16N2OS/c1-12(2,3)11-14-10-8(7-13-15)5-4-6-9(10)16-11/h4-6,13,15H,7H2,1-3H3
InChIKeyXUSLIHHRZFEGND-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.07
Rot. Bonds2

About N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine

N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine (PubChem CID 117345456) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine
PubChem CID117345456
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine
SMILESCC(C)(C)c1nc2c(CNO)cccc2s1
InChIInChI=1S/C12H16N2OS/c1-12(2,3)11-14-10-8(7-13-15)5-4-6-9(10)16-11/h4-6,13,15H,7H2,1-3H3
InChIKeyXUSLIHHRZFEGND-UHFFFAOYSA-N
XLogP3.07
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-1,3-benzothiazole
CID 150117691
S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine
CID 54163546
2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid
CID 117413383
2-(4-methyl-1,3-benzothiazol-2-yl)propan-2-ol
CID 83384612
2-tert-butyl-4-piperidin-2-yl-1,3-benzothiazole
CID 117439016
3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117487124
2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
CID 18984453
2-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 119087334
4-ethyl-1,3-benzothiazole-2-carbonitrile
CID 55264610
4-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 53421173
(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
CID 15676484
(4-ethyl-1,3-benzothiazol-2-yl)thiourea
CID 30032212

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine?
The IUPAC name of N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine (CID 117345456) is N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine is CC(C)(C)c1nc2c(CNO)cccc2s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine?
The InChIKey is XUSLIHHRZFEGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(2,3)11-14-10-8(7-13-15)5-4-6-9(10)16-11/h4-6,13,15H,7H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine?
N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine has a molecular weight of 236.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-benzothiazol-4-yl)methyl]hydroxylamine is sourced from PubChem (CID 117345456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).