N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine

C12H12F3N3S — CID 13338630

IUPACN-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine
SMILESFC(F)(F)CNc1ccc2c(c1)N1CCCN=C1S2
InChIInChI=1S/C12H12F3N3S/c13-12(14,15)7-17-8-2-3-10-9(6-8)18-5-1-4-16-11(18)19-10/h2-3,6,17H,1,4-5,7H2
InChIKeyXMTNGYLWEHURFY-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.33
Rot. Bonds2

About N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine

N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine (PubChem CID 13338630) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine
PubChem CID13338630
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC NameN-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine
SMILESFC(F)(F)CNc1ccc2c(c1)N1CCCN=C1S2
InChIInChI=1S/C12H12F3N3S/c13-12(14,15)7-17-8-2-3-10-9(6-8)18-5-1-4-16-11(18)19-10/h2-3,6,17H,1,4-5,7H2
InChIKeyXMTNGYLWEHURFY-UHFFFAOYSA-N
XLogP3.33
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Dihydroimidazo(2,1-b)benzothiazol-6-amine
CID 658687
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enylthiourea
CID 5754122
1-(3-Methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enylthiourea
CID 1870934
1,2-Dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylthiourea
CID 4275892
3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
CID 11608069
Pyrimido[2,1-b]benzothiazole
CID 23341794
Benzothiazoline, 3-methyl-2-[(trifluorothioacetyl)imino]-
CID 610251
2,3-dihydro-N-(2,2,2-trifluoroethyl)imidazo[2,1-b]benzothiazol-6-amine
CID 12873978
3,4-dihydro-2H-pyrimido(2,1-b)benzothiazol-7-amine
CID 13338584
1-(3-Propan-2-yl-1,3-benzothiazol-2-ylidene)-3-(2,2,2-trifluoroethyl)urea
CID 53700818
1-(3-Ethyl-1,3-benzothiazol-2-ylidene)-3-(2,2,2-trifluoroethyl)urea
CID 53783500
1-[3-(2-Methylprop-2-enyl)-1,3-benzothiazol-2-ylidene]-3-(2,2,2-trifluoroethyl)urea
CID 53841924

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine?
The IUPAC name of N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine (CID 13338630) is N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine is FC(F)(F)CNc1ccc2c(c1)N1CCCN=C1S2.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine?
The InChIKey is XMTNGYLWEHURFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c13-12(14,15)7-17-8-2-3-10-9(6-8)18-5-1-4-16-11(18)19-10/h2-3,6,17H,1,4-5,7H2.
What are the key properties of N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine?
N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine has a molecular weight of 287.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-amine is sourced from PubChem (CID 13338630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).