5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine

C17H19N3S — CID 64584206

IUPAC5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine
SMILESCCCCN(c1ccccc1)c1ccc2scnc2c1N
InChIInChI=1S/C17H19N3S/c1-2-3-11-20(13-7-5-4-6-8-13)14-9-10-15-17(16(14)18)19-12-21-15/h4-10,12H,2-3,11,18H2,1H3
InChIKeyNJJPSTVAUJEBOP-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.82
Rot. Bonds5

About 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine

5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine (PubChem CID 64584206) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine
PubChem CID64584206
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine
SMILESCCCCN(c1ccccc1)c1ccc2scnc2c1N
InChIInChI=1S/C17H19N3S/c1-2-3-11-20(13-7-5-4-6-8-13)14-9-10-15-17(16(14)18)19-12-21-15/h4-10,12H,2-3,11,18H2,1H3
InChIKeyNJJPSTVAUJEBOP-UHFFFAOYSA-N
XLogP4.82
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine (CID 64584206) is 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine is CCCCN(c1ccccc1)c1ccc2scnc2c1N.
What is the InChIKey of 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine?
The InChIKey is NJJPSTVAUJEBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-2-3-11-20(13-7-5-4-6-8-13)14-9-10-15-17(16(14)18)19-12-21-15/h4-10,12H,2-3,11,18H2,1H3.
What are the key properties of 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine?
5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine has a molecular weight of 297.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 64584206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).