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

C12H18F3N3S — CID 55112494

IUPAC2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C12H18F3N3S/c1-3-18(7-12(13,14)15)11-17-9-6-4-5-8(16-2)10(9)19-11/h8,16H,3-7H2,1-2H3
InChIKeyJCKCBTZOSDMOOB-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.13
Rot. Bonds4

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

2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 55112494) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID55112494
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C12H18F3N3S/c1-3-18(7-12(13,14)15)11-17-9-6-4-5-8(16-2)10(9)19-11/h8,16H,3-7H2,1-2H3
InChIKeyJCKCBTZOSDMOOB-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 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 55112494) is 2-N-ethyl-7-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 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCN(CC(F)(F)F)c1nc2c(s1)C(NC)CCC2.
What is the InChIKey of 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is JCKCBTZOSDMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-3-18(7-12(13,14)15)11-17-9-6-4-5-8(16-2)10(9)19-11/h8,16H,3-7H2,1-2H3.
What are the key properties of 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-7-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 2-N-ethyl-7-N-methyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 55112494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).