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

C16H17N3S — CID 70683244

IUPACN'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine
SMILESc1ccc(CNCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H17N3S/c1-2-6-13(7-3-1)12-17-10-11-18-16-19-14-8-4-5-9-15(14)20-16/h1-9,17H,10-12H2,(H,18,19)
InChIKeyQXBXFMYEPCUKAB-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.50
Rot. Bonds6

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

N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine (PubChem CID 70683244) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine
PubChem CID70683244
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine
SMILESc1ccc(CNCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H17N3S/c1-2-6-13(7-3-1)12-17-10-11-18-16-19-14-8-4-5-9-15(14)20-16/h1-9,17H,10-12H2,(H,18,19)
InChIKeyQXBXFMYEPCUKAB-UHFFFAOYSA-N
XLogP3.50
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.50
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'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine (CID 70683244) is N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine is c1ccc(CNCCNc2nc3ccccc3s2)cc1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine?
The InChIKey is QXBXFMYEPCUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-2-6-13(7-3-1)12-17-10-11-18-16-19-14-8-4-5-9-15(14)20-16/h1-9,17H,10-12H2,(H,18,19).
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine?
N'-(1,3-benzothiazol-2-yl)-N-benzylethane-1,2-diamine has a molecular weight of 283.40 g/mol, XLogP of 3.50, 6 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)-N-benzylethane-1,2-diamine is sourced from PubChem (CID 70683244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).