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

C14H22F3N3S — CID 64977205

IUPAC4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCNC1CCCc2sc(N(CC(F)(F)F)C(C)C)nc21
InChIInChI=1S/C14H22F3N3S/c1-4-18-10-6-5-7-11-12(10)19-13(21-11)20(9(2)3)8-14(15,16)17/h9-10,18H,4-8H2,1-3H3
InChIKeyBQUOWFSVDJECAG-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.91
Rot. Bonds5

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

4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977205) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977205
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCNC1CCCc2sc(N(CC(F)(F)F)C(C)C)nc21
InChIInChI=1S/C14H22F3N3S/c1-4-18-10-6-5-7-11-12(10)19-13(21-11)20(9(2)3)8-14(15,16)17/h9-10,18H,4-8H2,1-3H3
InChIKeyBQUOWFSVDJECAG-UHFFFAOYSA-N
XLogP3.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977205) is 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCNC1CCCc2sc(N(CC(F)(F)F)C(C)C)nc21.
What is the InChIKey of 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is BQUOWFSVDJECAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-4-18-10-6-5-7-11-12(10)19-13(21-11)20(9(2)3)8-14(15,16)17/h9-10,18H,4-8H2,1-3H3.
What are the key properties of 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 321.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).