2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine

C16H17N3S — CID 63402912

IUPAC2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
SMILESCC(C)c1cccc(Nc2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C16H17N3S/c1-10(2)11-4-3-5-13(8-11)18-16-19-14-7-6-12(17)9-15(14)20-16/h3-10H,17H2,1-2H3,(H,18,19)
InChIKeyDJYLHXQDXLWKDT-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.75
Rot. Bonds3

About 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine

2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 63402912) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
PubChem CID63402912
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
SMILESCC(C)c1cccc(Nc2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C16H17N3S/c1-10(2)11-4-3-5-13(8-11)18-16-19-14-7-6-12(17)9-15(14)20-16/h3-10H,17H2,1-2H3,(H,18,19)
InChIKeyDJYLHXQDXLWKDT-UHFFFAOYSA-N
XLogP4.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine (CID 63402912) is 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine is CC(C)c1cccc(Nc2nc3ccc(N)cc3s2)c1.
What is the InChIKey of 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is DJYLHXQDXLWKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-10(2)11-4-3-5-13(8-11)18-16-19-14-7-6-12(17)9-15(14)20-16/h3-10H,17H2,1-2H3,(H,18,19).
What are the key properties of 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine?
2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 283.40 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63402912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).