3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine

C12H13BrN4S — CID 114050508

IUPAC3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine
SMILESNc1cnc(Nc2nc3c(s2)CCCC3)c(Br)c1
InChIInChI=1S/C12H13BrN4S/c13-8-5-7(14)6-15-11(8)17-12-16-9-3-1-2-4-10(9)18-12/h5-6H,1-4,14H2,(H,15,16,17)
InChIKeyQILHZZKMYZWDCO-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.51
Rot. Bonds2

About 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine

3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine (PubChem CID 114050508) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine
PubChem CID114050508
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine
SMILESNc1cnc(Nc2nc3c(s2)CCCC3)c(Br)c1
InChIInChI=1S/C12H13BrN4S/c13-8-5-7(14)6-15-11(8)17-12-16-9-3-1-2-4-10(9)18-12/h5-6H,1-4,14H2,(H,15,16,17)
InChIKeyQILHZZKMYZWDCO-UHFFFAOYSA-N
XLogP3.51
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine (CID 114050508) is 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine is Nc1cnc(Nc2nc3c(s2)CCCC3)c(Br)c1.
What is the InChIKey of 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine?
The InChIKey is QILHZZKMYZWDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c13-8-5-7(14)6-15-11(8)17-12-16-9-3-1-2-4-10(9)18-12/h5-6H,1-4,14H2,(H,15,16,17).
What are the key properties of 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine?
3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine has a molecular weight of 325.24 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine is sourced from PubChem (CID 114050508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).