6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one

C12H16N2OS — CID 15186651

IUPAC6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN)ccc21
InChIInChI=1S/C12H16N2OS/c1-14-10-6-5-9(4-2-3-7-13)8-11(10)16-12(14)15/h5-6,8H,2-4,7,13H2,1H3
InChIKeyDTNRVQUWEWJEKG-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.88
Rot. Bonds4

About 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one

6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one (PubChem CID 15186651) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one
PubChem CID15186651
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN)ccc21
InChIInChI=1S/C12H16N2OS/c1-14-10-6-5-9(4-2-3-7-13)8-11(10)16-12(14)15/h5-6,8H,2-4,7,13H2,1H3
InChIKeyDTNRVQUWEWJEKG-UHFFFAOYSA-N
XLogP1.88
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one (CID 15186651) is 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCCCN)ccc21.
What is the InChIKey of 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is DTNRVQUWEWJEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-14-10-6-5-9(4-2-3-7-13)8-11(10)16-12(14)15/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one?
6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 236.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 15186651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).