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

C12H16F3N3S — CID 55113669

IUPAC2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESNC1CCCc2nc(N(CC(F)(F)F)C3CC3)sc21
InChIInChI=1S/C12H16F3N3S/c13-12(14,15)6-18(7-4-5-7)11-17-9-3-1-2-8(16)10(9)19-11/h7-8H,1-6,16H2
InChIKeyPXHYWEMFOHDEAH-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.01
Rot. Bonds3

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

2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 55113669) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID55113669
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESNC1CCCc2nc(N(CC(F)(F)F)C3CC3)sc21
InChIInChI=1S/C12H16F3N3S/c13-12(14,15)6-18(7-4-5-7)11-17-9-3-1-2-8(16)10(9)19-11/h7-8H,1-6,16H2
InChIKeyPXHYWEMFOHDEAH-UHFFFAOYSA-N
XLogP3.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 55113669) is 2-N-cyclopropyl-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-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is NC1CCCc2nc(N(CC(F)(F)F)C3CC3)sc21.
What is the InChIKey of 2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is PXHYWEMFOHDEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c13-12(14,15)6-18(7-4-5-7)11-17-9-3-1-2-8(16)10(9)19-11/h7-8H,1-6,16H2.
What are the key properties of 2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 291.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 55113669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).