N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine

C13H9F3N4S — CID 935952

IUPACN-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine
SMILESCc1cc(C(F)(F)F)nc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C13H9F3N4S/c1-7-6-10(13(14,15)16)19-11(17-7)20-12-18-8-4-2-3-5-9(8)21-12/h2-6H,1H3,(H,17,18,19,20)
InChIKeyTWBUONOBOQAMRP-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.16
Rot. Bonds2

About N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine

N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 935952) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine
PubChem CID935952
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC NameN-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine
SMILESCc1cc(C(F)(F)F)nc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C13H9F3N4S/c1-7-6-10(13(14,15)16)19-11(17-7)20-12-18-8-4-2-3-5-9(8)21-12/h2-6H,1H3,(H,17,18,19,20)
InChIKeyTWBUONOBOQAMRP-UHFFFAOYSA-N
XLogP4.16
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzo(d)thiazol-2-amine
CID 8706
2-Piperazin-1-yl-1,3-benzothiazole
CID 592122
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 2360905
2-Guanidinobenzothiazole
CID 17415
N-Methylbenzothiazol-2-amine
CID 28160
Anilinobenzothiazole
CID 230981
2-Amino-6-(trifluoromethylthio)benzothiazole
CID 2735964
2-Amino-6-fluorobenzothiazole
CID 319954
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
N-(4,6-dimethylpyrimidin-2-yl)-1,3-benzothiazol-2-amine
CID 686075
1-Benzothiazol-2-yl-3-(2,4-difluoro-phenyl)-urea
CID 929625
2-Piperidinobenzothiazole
CID 76105

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine (CID 935952) is N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine is Cc1cc(C(F)(F)F)nc(Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is TWBUONOBOQAMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-7-6-10(13(14,15)16)19-11(17-7)20-12-18-8-4-2-3-5-9(8)21-12/h2-6H,1H3,(H,17,18,19,20).
What are the key properties of N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine?
N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 310.30 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 935952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).