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

C12H18F3N3S — CID 62749827

IUPAC2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C12H18F3N3S/c1-7(2)18(6-12(13,14)15)11-17-9-5-3-4-8(16)10(9)19-11/h7-8H,3-6,16H2,1-2H3
InChIKeyAHMSSIRZJCHOOF-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.26
Rot. Bonds3

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

2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62749827) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62749827
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C12H18F3N3S/c1-7(2)18(6-12(13,14)15)11-17-9-5-3-4-8(16)10(9)19-11/h7-8H,3-6,16H2,1-2H3
InChIKeyAHMSSIRZJCHOOF-UHFFFAOYSA-N
XLogP3.26
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62749827) is 2-N-propan-2-yl-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-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CC(C)N(CC(F)(F)F)c1nc2c(s1)C(N)CCC2.
What is the InChIKey of 2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is AHMSSIRZJCHOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-7(2)18(6-12(13,14)15)11-17-9-5-3-4-8(16)10(9)19-11/h7-8H,3-6,16H2,1-2H3.
What are the key properties of 2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-propan-2-yl-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 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62749827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).