2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine

C11H8N4S2 — CID 61371413

IUPAC2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Sc3ccncn3)sc2c1
InChIInChI=1S/C11H8N4S2/c12-7-1-2-8-9(5-7)16-11(15-8)17-10-3-4-13-6-14-10/h1-6H,12H2
InChIKeySXMZQIXUUBTJPM-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.82
Rot. Bonds2

About 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine

2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 61371413) has the molecular formula C11H8N4S2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine
PubChem CID61371413
Molecular FormulaC11H8N4S2
Molecular Weight260.35 g/mol
Exact Mass260.02
IUPAC Name2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Sc3ccncn3)sc2c1
InChIInChI=1S/C11H8N4S2/c12-7-1-2-8-9(5-7)16-11(15-8)17-10-3-4-13-6-14-10/h1-6H,12H2
InChIKeySXMZQIXUUBTJPM-UHFFFAOYSA-N
XLogP2.82
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine (CID 61371413) is 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine is Nc1ccc2nc(Sc3ccncn3)sc2c1.
What is the InChIKey of 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is SXMZQIXUUBTJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S2/c12-7-1-2-8-9(5-7)16-11(15-8)17-10-3-4-13-6-14-10/h1-6H,12H2.
What are the key properties of 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine?
2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 260.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61371413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).