2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole

C10H12N2S — CID 70586866

IUPAC2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole
SMILESc1ccc2c(c1)SC1NCCCN21
InChIInChI=1S/C10H12N2S/c1-2-5-9-8(4-1)12-7-3-6-11-10(12)13-9/h1-2,4-5,10-11H,3,6-7H2
InChIKeyNKXUMBHVTICFMR-UHFFFAOYSA-N
MW192.29 g/mol
LogP1.88
Rot. Bonds

About 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole

2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole (PubChem CID 70586866) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole
PubChem CID70586866
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole
SMILESc1ccc2c(c1)SC1NCCCN21
InChIInChI=1S/C10H12N2S/c1-2-5-9-8(4-1)12-7-3-6-11-10(12)13-9/h1-2,4-5,10-11H,3,6-7H2
InChIKeyNKXUMBHVTICFMR-UHFFFAOYSA-N
XLogP1.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole?
The IUPAC name of 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole (CID 70586866) is 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole is c1ccc2c(c1)SC1NCCCN21.
What is the InChIKey of 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole?
The InChIKey is NKXUMBHVTICFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-2-5-9-8(4-1)12-7-3-6-11-10(12)13-9/h1-2,4-5,10-11H,3,6-7H2.
What are the key properties of 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole?
2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole has a molecular weight of 192.29 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,10a-tetrahydro-1H-pyrimido[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 70586866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).