N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine

C15H22N4S — CID 21063466

IUPACN,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine
SMILES[H]/N=N/c1ccc2nc(N(CCCC)CCCC)sc2c1
InChIInChI=1S/C15H22N4S/c1-3-5-9-19(10-6-4-2)15-17-13-8-7-12(18-16)11-14(13)20-15/h7-8,11,16H,3-6,9-10H2,1-2H3/b18-16+
InChIKeyYROORQSFLBQDEZ-FBMGVBCBSA-N
MW290.44 g/mol
LogP5.37
Rot. Bonds8

About N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine

N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine (PubChem CID 21063466) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine
PubChem CID21063466
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine
SMILES[H]/N=N/c1ccc2nc(N(CCCC)CCCC)sc2c1
InChIInChI=1S/C15H22N4S/c1-3-5-9-19(10-6-4-2)15-17-13-8-7-12(18-16)11-14(13)20-15/h7-8,11,16H,3-6,9-10H2,1-2H3/b18-16+
InChIKeyYROORQSFLBQDEZ-FBMGVBCBSA-N
XLogP5.37
TPSA52.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine?
The IUPAC name of N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine (CID 21063466) is N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine is [H]/N=N/c1ccc2nc(N(CCCC)CCCC)sc2c1.
What is the InChIKey of N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine?
The InChIKey is YROORQSFLBQDEZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-5-9-19(10-6-4-2)15-17-13-8-7-12(18-16)11-14(13)20-15/h7-8,11,16H,3-6,9-10H2,1-2H3/b18-16+.
What are the key properties of N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine?
N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine has a molecular weight of 290.44 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 21063466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).