N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine

C11H16N4S — CID 59230508

IUPACN'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine
SMILESNCCCCCNc1cccc2nsnc12
InChIInChI=1S/C11H16N4S/c12-7-2-1-3-8-13-9-5-4-6-10-11(9)15-16-14-10/h4-6,13H,1-3,7-8,12H2
InChIKeyXTIKOAZCAZEALW-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.23
Rot. Bonds6

About N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine

N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine (PubChem CID 59230508) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine
PubChem CID59230508
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine
SMILESNCCCCCNc1cccc2nsnc12
InChIInChI=1S/C11H16N4S/c12-7-2-1-3-8-13-9-5-4-6-10-11(9)15-16-14-10/h4-6,13H,1-3,7-8,12H2
InChIKeyXTIKOAZCAZEALW-UHFFFAOYSA-N
XLogP2.23
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-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 N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine?
The IUPAC name of N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine (CID 59230508) is N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine.
What is the SMILES notation for N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine?
The canonical SMILES for N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine is NCCCCCNc1cccc2nsnc12.
What is the InChIKey of N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine?
The InChIKey is XTIKOAZCAZEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c12-7-2-1-3-8-13-9-5-4-6-10-11(9)15-16-14-10/h4-6,13H,1-3,7-8,12H2.
What are the key properties of N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine?
N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine has a molecular weight of 236.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,1,3-benzothiadiazol-4-yl)pentane-1,5-diamine is sourced from PubChem (CID 59230508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).