6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C12H13N3S — CID 82289305

IUPAC6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)CC(c1cccnc1)CC2
InChIInChI=1S/C12H13N3S/c13-12-15-10-4-3-8(6-11(10)16-12)9-2-1-5-14-7-9/h1-2,5,7-8H,3-4,6H2,(H2,13,15)
InChIKeyIQIBQNMUTXLQKV-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.39
Rot. Bonds1

About 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 82289305) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID82289305
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)CC(c1cccnc1)CC2
InChIInChI=1S/C12H13N3S/c13-12-15-10-4-3-8(6-11(10)16-12)9-2-1-5-14-7-9/h1-2,5,7-8H,3-4,6H2,(H2,13,15)
InChIKeyIQIBQNMUTXLQKV-UHFFFAOYSA-N
XLogP2.39
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 82289305) is 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Nc1nc2c(s1)CC(c1cccnc1)CC2.
What is the InChIKey of 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is IQIBQNMUTXLQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-12-15-10-4-3-8(6-11(10)16-12)9-2-1-5-14-7-9/h1-2,5,7-8H,3-4,6H2,(H2,13,15).
What are the key properties of 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 231.32 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82289305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).