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

C10H13N3S — CID 66356346

IUPACN'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
SMILESNCCCNc1snc2ccccc12
InChIInChI=1S/C10H13N3S/c11-6-3-7-12-10-8-4-1-2-5-9(8)13-14-10/h1-2,4-5,12H,3,6-7,11H2
InChIKeyJZAWWEFFYSJVDT-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.06
Rot. Bonds4

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

N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine (PubChem CID 66356346) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
PubChem CID66356346
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC NameN'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
SMILESNCCCNc1snc2ccccc12
InChIInChI=1S/C10H13N3S/c11-6-3-7-12-10-8-4-1-2-5-9(8)13-14-10/h1-2,4-5,12H,3,6-7,11H2
InChIKeyJZAWWEFFYSJVDT-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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine?
The IUPAC name of N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine (CID 66356346) is N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine?
The canonical SMILES for N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine is NCCCNc1snc2ccccc12.
What is the InChIKey of N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine?
The InChIKey is JZAWWEFFYSJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c11-6-3-7-12-10-8-4-1-2-5-9(8)13-14-10/h1-2,4-5,12H,3,6-7,11H2.
What are the key properties of N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine?
N'-(2,1-benzothiazol-3-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'-(2,1-benzothiazol-3-yl)propane-1,3-diamine is sourced from PubChem (CID 66356346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).