N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine

C10H13N3S — CID 24710896

IUPACN'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESNCCCNc1nc2ccccc2s1
InChIInChI=1S/C10H13N3S/c11-6-3-7-12-10-13-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)
InChIKeyRLBMCYSWQPBPIE-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.06
Rot. Bonds4

About N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine

N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine (PubChem CID 24710896) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
PubChem CID24710896
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC NameN'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESNCCCNc1nc2ccccc2s1
InChIInChI=1S/C10H13N3S/c11-6-3-7-12-10-13-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)
InChIKeyRLBMCYSWQPBPIE-UHFFFAOYSA-N
XLogP2.06
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N-(1,3-benzothiazol-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 114149292
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-[[4-(2-aminoethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 62503193
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
CID 37105021
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191676
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
N-benzyl-1,3-benzothiazol-2-amine
CID 617555

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine (CID 24710896) is N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine is NCCCNc1nc2ccccc2s1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine?
The InChIKey is RLBMCYSWQPBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c11-6-3-7-12-10-13-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,6-7,11H2,(H,12,13).
What are the key properties of N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine?
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine has a molecular weight of 207.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 24710896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).