1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine

C13H18N2OS — CID 117379784

IUPAC1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine
SMILESCONCc1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)12-15-10-7-9(8-14-16-4)5-6-11(10)17-12/h5-7,14H,8H2,1-4H3
InChIKeyBYVXWIAIVJGENP-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.24
Rot. Bonds3

About 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine

1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine (PubChem CID 117379784) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine
PubChem CID117379784
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine
SMILESCONCc1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)12-15-10-7-9(8-14-16-4)5-6-11(10)17-12/h5-7,14H,8H2,1-4H3
InChIKeyBYVXWIAIVJGENP-UHFFFAOYSA-N
XLogP3.24
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine?
The IUPAC name of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine (CID 117379784) is 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine is CONCc1ccc2sc(C(C)(C)C)nc2c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine?
The InChIKey is BYVXWIAIVJGENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)12-15-10-7-9(8-14-16-4)5-6-11(10)17-12/h5-7,14H,8H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine?
1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine has a molecular weight of 250.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzothiazol-5-yl)-N-methoxymethanamine is sourced from PubChem (CID 117379784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).