7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C12H18F3N3S — CID 62750618

IUPAC7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(C)CC(F)(F)F)sc21
InChIInChI=1S/C12H18F3N3S/c1-3-16-8-5-4-6-9-10(8)19-11(17-9)18(2)7-12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyFGPKHMPBAVFACQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.13
Rot. Bonds4

About 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62750618) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62750618
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(C)CC(F)(F)F)sc21
InChIInChI=1S/C12H18F3N3S/c1-3-16-8-5-4-6-9-10(8)19-11(17-9)18(2)7-12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyFGPKHMPBAVFACQ-UHFFFAOYSA-N
XLogP3.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62750618) is 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCNC1CCCc2nc(N(C)CC(F)(F)F)sc21.
What is the InChIKey of 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is FGPKHMPBAVFACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-3-16-8-5-4-6-9-10(8)19-11(17-9)18(2)7-12(13,14)15/h8,16H,3-7H2,1-2H3.
What are the key properties of 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 293.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-2-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62750618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).